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Löfgren, R., Sopiha, K. V., Öberg, S. & Larsson, J. A. (2025). Neutral supercells for charged impurities by explicit acceptor/donor compensation − Defects in diamond. Computational materials science, 250, Article ID 113685.
Öppna denna publikation i ny flik eller fönster >>Neutral supercells for charged impurities by explicit acceptor/donor compensation − Defects in diamond
2025 (Engelska)Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 250, artikel-id 113685Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

When investigating charged defects in semiconductors or insulators, the traditional method to render them charged is by adding/removing electrons to/from the supercell. However, this method can be problematic due to the necessity to include an artificial jellium counter-charge. Herein, we investigate an alternative approach to charging – using explicit compensating donors/acceptors, in the form of substitutional atoms with suitable valence. This method yields pairs of charged defects in neutral supercells, thereby eliminating the need for jellium altogether. We test the method for a collection of model systems consisting of charge-compensated point defects in diamond (NV/SiV-centers, substitutional nitrogen/phosphorous/oxygen/sulfur donors, and substitutional boron/beryllium acceptors). We report the resulting charges, local geometries, spin densities, Kohn-Sham energy levels, and electronic transition energies for selected defect pairs and compare them with those for the individual defects in charged supercells. We find that charging by explicit donors/acceptors works well if properly designed but interpretation of the results can be challenging. We advocate for the cautious use of this approach to complement traditional charge correction schemes and to analyze the charge-compensation mechanisms occurring in actuality.

Ort, förlag, år, upplaga, sidor
Elsevier B.V., 2025
Nyckelord
Charge compensation, NV-center, SiV-center, ab initio, Jellium counter-charge, Defect pairs
Nationell ämneskategori
Beräkningsmatematik Fysik
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-111581 (URN)10.1016/j.commatsci.2025.113685 (DOI)2-s2.0-85215837041 (Scopus ID)
Forskningsfinansiär
Knut och Alice Wallenbergs StiftelseKempestiftelsernaVetenskapsrådet, 621-2012-3999Carl Tryggers stiftelse för vetenskaplig forskning , CTS 13-243; CTS 14-269
Anmärkning

Validerad;2025;Nivå 2;2025-02-10 (u5);

Full text license: CC BY 4.0;

Tillgänglig från: 2025-02-10 Skapad: 2025-02-10 Senast uppdaterad: 2025-02-10Bibliografiskt granskad
Fadaei Naeini, V., Björling, M., Larsson, J. A. & Larsson, R. (2025). Tribochemistry of glycerol-water mixtures confined between ferrous substrates: An atomic-scale concept by reactive molecular dynamics simulation. Tribology International, 202, Article ID 110322.
Öppna denna publikation i ny flik eller fönster >>Tribochemistry of glycerol-water mixtures confined between ferrous substrates: An atomic-scale concept by reactive molecular dynamics simulation
2025 (Engelska)Ingår i: Tribology International, ISSN 0301-679X, E-ISSN 1879-2464, Vol. 202, artikel-id 110322Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

In this study, non-equilibrium molecular dynamics (NEMD) simulations with a reactive force field were used to investigate the tribochemical properties of glycerol, with and without water, confined between two ferrous surfaces. The results demonstrated that glycerol significantly reduced friction on α-Fe slabs more effectively than on functionalized amorphous magnetite. A numerical method was introduced to identify the interface region and evaluate the dissociated surface atoms. It was found that the dissociation rate of glycerol molecules increased with applied normal pressure and shear stress. Additionally, the production rate of water molecules from glycerol dissociation was consistently positive for all solutions above 80 % wt. The assumption of linear velocity distribution across the film thickness was validated for all systems studied.

Ort, förlag, år, upplaga, sidor
Elsevier Ltd, 2025
Nyckelord
Glycerol, Dissociation rate, Mechanochemistry, Reactive MD simulation
Nationell ämneskategori
Fysikalisk kemi Tribologi (ytteknik omfattande friktion, nötning och smörjning)
Forskningsämne
Tillämpad fysik; Maskinelement
Identifikatorer
urn:nbn:se:ltu:diva-110498 (URN)10.1016/j.triboint.2024.110322 (DOI)2-s2.0-85206239912 (Scopus ID)
Forskningsfinansiär
Kempestiftelserna, JCK-1903.2Knut och Alice Wallenbergs Stiftelse
Anmärkning

Validerad;2024;Nivå 2;2024-11-26 (hanlid);

Full text license: CC BY 4.0

Tillgänglig från: 2024-10-22 Skapad: 2024-10-22 Senast uppdaterad: 2024-11-26Bibliografiskt granskad
Wang, X., Antzutkin, O. N. N. & Larsson, J. A. (2024). Density functional theory study of physisorption of ionic liquid pairs on hydroxylated and oxygen terminated α-SiO2 (001) surfaces. AIP Advances, 14(9), Article ID 095004.
Öppna denna publikation i ny flik eller fönster >>Density functional theory study of physisorption of ionic liquid pairs on hydroxylated and oxygen terminated α-SiO2 (001) surfaces
2024 (Engelska)Ingår i: AIP Advances, E-ISSN 2158-3226, Vol. 14, nr 9, artikel-id 095004Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

In this work, we investigate the ion pair tetramethylphosphonium cation, [P1,1,1,1]+, and bis(oxalato)borate anion, [BOB]−, as a model system for the study of ionic liquids interacting with both hydroxylated and oxygen terminated α-SiO2 (001) surfaces, using first-principles electronic structure theory. We use a single ionic pair and clusters of ion pairs, in order to have exclusively neutral supercell slab models. We use dispersion-corrected density functional theory (DFT) to ascertain that both the strong physical binding between the ions, dominated by ionic binding, and the weaker physical binding of ions to the different surfaces are correctly described. We have found that the binding of ion pairs is stronger to the hydroxylated α-SiO2 (001) surface compared to the oxygen terminated surface, which is attributed to the formation of H-binding with the oxygen atom(s) of the [BOB]− anion. Through rotation of ionic pair(s), we estimate the surface-ions energy barrier for translational movement and, thus, the strength of H-binding of the ions. At the surface of hydroxylated α-SiO2 (001), we have studied how water molecules form a network of H-binding with the OH groups of the surface and the [BOB]− anion, which offers an explanation for the reduction in the friction of ionic liquids on the inclusion of water. We suggest modeling protocols for simulation of ion pairs on surfaces, which can open up the possibility to use DFT to aid in designing and understanding the physicochemical mechanism of interactions of ionic materials (including ionic liquids) in various technological applications.

Ort, förlag, år, upplaga, sidor
American Institute of Physics (AIP), 2024
Nationell ämneskategori
Fysikalisk kemi
Forskningsämne
Gränsytors kemi; Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-110004 (URN)10.1063/5.0221708 (DOI)001304253200005 ()2-s2.0-85203104620 (Scopus ID)
Forskningsfinansiär
Knut och Alice Wallenbergs Stiftelse, KAW2012.0078KempestiftelsernaStiftelsen för strategisk forskning (SSF), EM16-0013
Anmärkning

Validerad;2024;Nivå 2;2024-11-15 (sarsun);

Full text license: CC BY 4.0;

Tillgänglig från: 2024-09-17 Skapad: 2024-09-17 Senast uppdaterad: 2024-12-03Bibliografiskt granskad
Sufyan, A., Abdullah, H. M. & Larsson, A. (2024). Dimensionality-mediated type-II Dirac semimetal to quantum spin Hall insulator phase transition in TiC. Physical Review B, 110(11), Article ID 115129.
Öppna denna publikation i ny flik eller fönster >>Dimensionality-mediated type-II Dirac semimetal to quantum spin Hall insulator phase transition in TiC
2024 (Engelska)Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 110, nr 11, artikel-id 115129Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We present first-principles results on monolayer (ML) and bulk titanium carbide (TiC) exhibiting dual topological characteristics: a quantum spin Hall insulator state in two-dimensional ML and a type-II Dirac semimetal state in its three-dimensional bulk form. The nontrivial nature of ML TiC is confirmed through the calculation of a Z2 invariant, spin Hall conductivity, and edge states. The edge band structure of ML TiC displays a single pair of gapless edge states at the 𝑀 point. The insulating topological phase in ML TiC is driven by a band inversion around the 𝑀 point involving Ti-𝑑 orbitals, with a nontrivial band gap of 0.47 eV. Our findings also indicate that ML TiC possesses excellent dynamical and thermal stability. Moreover, the bulk, ML hollow sphere arrays, and a 4-nm-thick film of TiC have already been synthesized, suggesting the high feasibility of the experimental synthesizing of ML TiC. On the other hand, we demonstrate that the bulk TiC hosts both a type-II Dirac cone and a topological nodal surface without spin-orbit coupling, protected by a combined symmetry of inversion and time reversal. The presence of spin-orbit coupling removes the nodal surface while preserving the type-II Dirac cone. Surface states connecting bulk Dirac nodes in bulk TiC can be readily observed, making the surface characteristics easily detectable in experiments.

Ort, förlag, år, upplaga, sidor
American Physical Society, 2024
Nationell ämneskategori
Den kondenserade materiens fysik
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-110198 (URN)10.1103/PhysRevB.110.115129 (DOI)001317209600002 ()2-s2.0-85204424198 (Scopus ID)
Forskningsfinansiär
Knut och Alice Wallenbergs StiftelseKempestiftelsernaInterreg Nord
Anmärkning

Validerad;2024;Nivå 2;2024-10-03 (joosat);

Full text: CC BY license

Tillgänglig från: 2024-10-03 Skapad: 2024-10-03 Senast uppdaterad: 2024-11-20Bibliografiskt granskad
Hedman, D., McLean, B., Bichara, C., Maruyama, S., Larsson, J. A. & Ding, F. (2024). Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations. Nature Communications, 15, Article ID 4076.
Öppna denna publikation i ny flik eller fönster >>Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations
Visa övriga...
2024 (Engelska)Ingår i: Nature Communications, E-ISSN 2041-1723, Vol. 15, artikel-id 4076Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Carbon nanotubes (CNTs), hollow cylinders of carbon, hold great promise for advanced technologies, provided their structure remains uniform throughout their length. Their growth takes place at high temperatures across a tube-catalyst interface. Structural defects formed during growth alter CNT properties. These defects are believed to form and heal at the tube-catalyst interface but an understanding of these mechanisms at the atomic-level is lacking. Here we present DeepCNT-22, a machine learning force field (MLFF) to drive molecular dynamics simulations through which we unveil the mechanisms of CNT formation, from nucleation to growth including defect formation and healing. We find the tube-catalyst interface to be highly dynamic, with large fluctuations in the chiral structure of the CNT-edge. This does not support continuous spiral growth as a general mechanism, instead, at these growth conditions, the growing tube edge exhibits significant configurational entropy. We demonstrate that defects form stochastically at the tube-catalyst interface, but under low growth rates and high temperatures, these heal before becoming incorporated in the tube wall, allowing CNTs to grow defect-free to seemingly unlimited lengths. These insights, not readily available through experiments, demonstrate the remarkable power of MLFF-driven simulations and fill long-standing gaps in our understanding of CNT growth mechanisms.

Ort, förlag, år, upplaga, sidor
Springer Nature, 2024
Nationell ämneskategori
Fysikalisk kemi
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-105621 (URN)10.1038/s41467-024-47999-7 (DOI)001222925300035 ()38744824 (PubMedID)2-s2.0-85193205567 (Scopus ID)
Anmärkning

Validerad;2024;Nivå 2;2024-07-04 (joosat);

Full text license: CC BY 4.0;

Funder: Institute for Basic Science Korea (IBS-R019-D1); Japan Society for the Promotion of Science (JP23H00174, JP23H00163, JP23H05443); French Agence Nationale de la Recherche (ANR-20-CE09-0007-01); Japan Science and Technology Agency CREST (JPMJCR20B5); Swedish Research Council (2018-05973); Swedish National Infrastructure for Computing (SNIC 2022/5-110);

Tillgänglig från: 2024-05-27 Skapad: 2024-05-27 Senast uppdaterad: 2024-11-20Bibliografiskt granskad
Sufyan, A., Sajjad, M. & Larsson, J. A. (2024). Evaluating the potential of planar checkerboard lattice Cu2N monolayer as anode material for lithium and sodium-ion batteries using first-principles methods. Applied Surface Science, 654, Article ID 159474.
Öppna denna publikation i ny flik eller fönster >>Evaluating the potential of planar checkerboard lattice Cu2N monolayer as anode material for lithium and sodium-ion batteries using first-principles methods
2024 (Engelska)Ingår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 654, artikel-id 159474Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We present first-principles insights into the electrical and electrochemical properties of Cu2N, a newly synthesized two-dimensional material that features a planar, checkerboard lattice structure [Hu et al., Nano Lett. 2023, 23 (12), 5610–5616]. We evaluate the suitability of monolayer Cu2N as an anode material for Li and Na-ion batteries by examining its storage capacity, diffusion barrier, open-circuit voltage (OCV), volume expansion, and the impact of defects on its electrochemical performance. The monolayer Cu2N demonstrates a storage capacity of 379.88 mAh.g−1 for both Li and Na, comparable to that of commercial graphite for Li (372 mAh.g−1) and significantly higher for Na (less than 35 mAh.g−1). The migration barriers for Li and Na are found to be 0.1 eV and 0.01 eV, respectively, substantially lower than those theoretically reported for commercial anodes TiO2 (0.4–1.0 eV) and graphite (∼0.4 eV), which imply that monolayer Cu2N demonstrates excellent charge/discharge capabilities. Moreover, the volume growth of monolayer Cu2N is 4.14 % with maximal Li adsorption, which is 2.4 times less than graphite. The analysis of vacancy defects reveals a significant enhancement in the binding energies of Li and Na atoms, accompanied by minimal changes in diffusion barriers. Since monolayer Cu2N has already been successfully synthesized, these findings would pave the way for large-scale experimental fabrication of monolayer Cu2N as a battery anode.

Ort, förlag, år, upplaga, sidor
Elsevier B.V., 2024
Nyckelord
Anode material, Checkerboard lattice, Density functional theory calculations, High stability, Metal-ion batteries, Monolayer Cu2N, Ultra-low diffusion barrier
Nationell ämneskategori
Den kondenserade materiens fysik Materialkemi
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-104178 (URN)10.1016/j.apsusc.2024.159474 (DOI)001173957100001 ()2-s2.0-85183453929 (Scopus ID)
Forskningsfinansiär
Knut och Alice Wallenbergs StiftelseKempestiftelserna
Anmärkning

Validerad;2024;Nivå 2;2024-04-03 (hanlid);

Full text license: CC BY

Tillgänglig från: 2024-02-05 Skapad: 2024-02-05 Senast uppdaterad: 2024-11-20Bibliografiskt granskad
Abbas, G., Alay-e-Abbas, S. M., Larsson, J. A. & Shi, Y. (2024). First principles insights into triboelectrification during solid-solid contact: The curious case of 2D MXenes and aluminum. Nano Energy, 129(Part B), Article ID 110096.
Öppna denna publikation i ny flik eller fönster >>First principles insights into triboelectrification during solid-solid contact: The curious case of 2D MXenes and aluminum
2024 (Engelska)Ingår i: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 129, nr Part B, artikel-id 110096Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Recently, triboelectric nanogenerators (TENGs) have been widely used for energy harvesting and self-powered sensing due to their significant and unique advantages. However, the intrinsic mechanisms that contribute to tribo-electricification (TE) between two materials remain as a subject of rigorous debate. In addition to predicting the qualitative charge transfer in solid-solid contacts based on the difference in the work functions of the two moieties constituting the interface, we argue that it is essential to obtain atomic-level, first principles, insights into the bonding properties, quantitative charge transfer, and the possible presence of a electrostatic potential barrier at the interface to fully understand the TE mechanism of a system. We have utilized dispersion-corrected density functional theory (DFT) calculations in this study to systematically investigate the TE potential of bare surface Ti3C2 and Ti3N2 2D MXene monolayers and their surface functionalized modifications Ti3C2R2 and Ti3N2R2 (where R = -O, -OH, or -F) in contact with Al(111). For these heterostructures, we have analyzed the adhesive energy of the interfaces, the nature of interaction through the electron localization function (ELF), and the charge distribution, which have revealed distinct characteristics of MXene/Al contacts for these monolayer/metal interfaces at their equilibrium distance and the changes in their properties under uniaxial pressure. Among all the metallic 2D MXene variants investigated in this study, we have determined that Ti3C2F2/Al and Ti3N2F2/Al interfaces show exceptional potential for TE.

Ort, förlag, år, upplaga, sidor
Elsevier, 2024
Nyckelord
Charge transfer, Electron Localization Function, First-principles calculations, MXene, Nanogenerator, Triboelectrification
Nationell ämneskategori
Den kondenserade materiens fysik Materialkemi
Forskningsämne
Tillämpad fysik; Maskinelement
Identifikatorer
urn:nbn:se:ltu:diva-108608 (URN)10.1016/j.nanoen.2024.110096 (DOI)001292539200001 ()2-s2.0-85200742756 (Scopus ID)
Anmärkning

Validerad;2024;Nivå 2;2024-09-11 (joosat);

Funder: Kempestiftelserna (JCK-2007); Swedish Research Council (2019-04941, 2023-04962 and 2023-03894); Knut and Alice Wallenberg Foundation;

Full text license: CC BY 4.0;

A correction is available for this publication, please see: Abbas, G., Alay-e-Abbas, S. M., Larsson, J. A., et al. Corrigendum to “First principles insights into triboelectrification during solid-solid contact: The curious case of 2D MXenes and aluminum”. Nano Energy 130 (2024). https://doi.org/10.1016/j.nanoen.2024.110137

Tillgänglig från: 2024-08-19 Skapad: 2024-08-19 Senast uppdaterad: 2024-11-20Bibliografiskt granskad
Sufyan, A., Abbas, G., Sajjad, M. & Larsson, A. (2024). Monolayer TiC—A high-performance Dirac anode with ultralow diffusion barriers and high energy densities for Li-ion and Na-ion batteries. Applied Surface Science, 642, Article ID 158564.
Öppna denna publikation i ny flik eller fönster >>Monolayer TiC—A high-performance Dirac anode with ultralow diffusion barriers and high energy densities for Li-ion and Na-ion batteries
2024 (Engelska)Ingår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 642, artikel-id 158564Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Two-dimensional Dirac materials have stimulated substantial research interest as binder-free anodes in metal-ion batteries, owing to their ultrahigh electronic conductivity, large specific area, and higher energy density. Here, using first-principles density functional theory calculations, we have investigated the feasibility of monolayer TiC as a potential anode material for Li/Na-ion batteries. The results indicate that monolayer TiC exhibits excellent dynamical and thermal stability. The electronic structure of monolayer TiC shows semimetallic characteristics with a Dirac cone at the M high symmetry point and the formation of Ti or C vacancies transforms the Dirac cone into a nodal loop or a nodal surface, respectively. Thus, monolayer TiC possesses superior electrical conductivity, which can be further enhanced by the formation of Ti or C vacancies in the material. Furthermore, the calculated adsorption energy values of -0.85 and -0.46 eV for Li-ion and Na-ion, respectively, indicate that Li/Na atom adsorption over monolayer TiC is a favorable process. The density of states plots show that after the adsorption of a single Li/Na atom, monolayer TiC maintains its metallic state, which is advantageous for the diffusion of stored electrons. Most remarkably, monolayer TiC exhibits energy densities of 2684 and 2015 mWh/g for Li and Na, respectively, which are significantly higher than commercial graphite and most other 2D anode materials. The fully loaded TiC anode exhibits excellent cycle stability with volume expansions as low as 0.13 and 0.11%, for Li and Na, respectively. Furthermore, an ultrafast diffusivity with low energy barriers of 0.02 and 0.10 eV is found in monolayer TiC for Li-ion and Na-ion, respectively, which suggests that it has an excellent charge/discharge capability. These exceptional properties make monolayer TiC an excellent candidate as an anode material for Li-ion and Na-ion batteries. Finally, SiC(111) has been proposed as a candidate substrate for monolayer TiC due to its minimal lattice mismatch.

Ort, förlag, år, upplaga, sidor
Elsevier B.V., 2024
Nyckelord
2D Dirac anode, Energy barrier, Energy density, First-principles calculations, Lithium-ion and sodium-ion batteries
Nationell ämneskategori
Den kondenserade materiens fysik
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-101666 (URN)10.1016/j.apsusc.2023.158564 (DOI)001092291200001 ()2-s2.0-85173161851 (Scopus ID)
Forskningsfinansiär
Knut och Alice Wallenbergs StiftelseKempestiftelserna
Anmärkning

Validerad;2023;Nivå 2;2023-10-16 (joosat);

CC BY 4.0 License

Tillgänglig från: 2023-10-16 Skapad: 2023-10-16 Senast uppdaterad: 2024-11-20Bibliografiskt granskad
Siddique, S., Abbas, G., Yaqoob, M. M., Zhao, J., Chen, R., Larsson, J. A., . . . Li, F. (2024). Optimization of Thermoelectric Performance in p-Type SnSe Crystals Through Localized Lattice Distortions and Band Convergence. Advanced Science, Article ID 2411594.
Öppna denna publikation i ny flik eller fönster >>Optimization of Thermoelectric Performance in p-Type SnSe Crystals Through Localized Lattice Distortions and Band Convergence
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2024 (Engelska)Ingår i: Advanced Science, E-ISSN 2198-3844, artikel-id 2411594Artikel i tidskrift (Refereegranskat) Epub ahead of print
Abstract [en]

Crystalline thermoelectric materials, especially SnSe crystals, have emerged as promising candidates for power generation and electronic cooling. In this study, significant enhancement in ZT is achieved through the combined effects of lattice distortions and band convergence in multiple electronic valence bands. Density functional theory (DFT) calculations demonstrate that cation vacancies together with Pb substitutional doping promote the band convergence and increase the density of states (DOS) near the Fermi surface of SnSe, leading to a notable increase in the Seebeck coefficient (S). The complex defects formed by Sn vacancies and Pb doping not only boost the Seebeck coefficient but also optimize carrier concentration (nH) and enhance electrical conductivity (σ), resulting in a higher power factor (PF). Furthermore, the localized lattice distortions induced by these defects increase phonon scattering, significantly reducing lattice thermal conductivity (κlat) to as low as 0.29 W m−1 K−1at 773 K in Sn0.92Pb0.03Se. Consequently, these synergistic effects on phonon and electron transport contribute to a high ZT of 1.8. This study provides a framework for rational design of high-performance thermoelectric materials based on first-principles insights and experimental validation.

Ort, förlag, år, upplaga, sidor
Wiley-VCH Verlagsgesellschaft, 2024
Nyckelord
band convergence, cation vacancies, lattice distortion, lattice thermal conductivity, SnSe crystals, thermoelectric materia
Nationell ämneskategori
Materialkemi
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-111170 (URN)10.1002/advs.202411594 (DOI)001382677600001 ()39721020 (PubMedID)2-s2.0-85212985890 (Scopus ID)
Forskningsfinansiär
KempestiftelsernaKnut och Alice Wallenbergs StiftelseVetenskapsrådet, 2018–05973
Anmärkning

Full text license: CC BY 4.0;

Funder: National Natural Science Foundationof China (52372210, 52072248); Guangdong Basicand Applied Basic Research Foundation (2023A1515010122, 2021A1515012128)

Tillgänglig från: 2025-01-02 Skapad: 2025-01-02 Senast uppdaterad: 2025-01-02
Naseri, S., Abbas, G. G., Johansson, G., Koumpouras, K., Baran, J. D. & Larsson, J. A. (2024). Realization of either physisorption or chemisorption of 2H-tetraphenylporphyrin on the Cu(111) from density functional theory. Journal of Physics: Condensed Matter, 36, Article ID 235001.
Öppna denna publikation i ny flik eller fönster >>Realization of either physisorption or chemisorption of 2H-tetraphenylporphyrin on the Cu(111) from density functional theory
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2024 (Engelska)Ingår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 36, artikel-id 235001Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The adsorption of organic molecules to surfaces is a central issue to achieve fully-functional molecular devices, for which porphyrins are well-studied due to their chemical stability and functional diversity. Herein, we investigate both the physical and the chemical adsorption of the free-base tetraphenylporphyrin 2H-TPP on the Cu(111) surface within the framework of density functional theory and find that the most stable physisorbed configuration is more weakly bound by -0.36 eV than the chemisorbed configuration. We use the electron localization function to investigate the difference in binding mechanisms between strong physisorption and weak chemisorption. We have computed a reaction barrier of 0.12 eV in going from physical binding to chemical bonding to the surface, and a barrier of 50 meV in going between neighboring physical binding sites. Our results support the possibility of realizing free-base porphyrins either physisorbed or chemisorbed on Cu(111) depending on the deposition procedure and experimental conditions.

Ort, förlag, år, upplaga, sidor
Institute of Physics (IOP), 2024
Nyckelord
firs-principles calculations, electron localization function (ELF), chemisorption, physisorption, porphyrin
Nationell ämneskategori
Den kondenserade materiens fysik
Forskningsämne
Tillämpad fysik
Identifikatorer
urn:nbn:se:ltu:diva-104566 (URN)10.1088/1361-648x/ad2e27 (DOI)001184856900001 ()38417164 (PubMedID)2-s2.0-85187778257 (Scopus ID)
Forskningsfinansiär
KempestiftelsernaKnut och Alice Wallenbergs StiftelseVetenskapsrådet, 2018-05973
Anmärkning

Validerad;2024;Nivå 2;2024-03-25 (joosat);

License full text: CC BY

Tillgänglig från: 2024-03-14 Skapad: 2024-03-14 Senast uppdaterad: 2024-11-20Bibliografiskt granskad
Organisationer
Identifikatorer
ORCID-id: ORCID iD iconorcid.org/0000-0003-3455-2877

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