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  • 1.
    Baran, Jakub D.
    et al.
    Tyndall National Institute, University College Cork.
    Kołodziejczyk, Wojciech
    Tyndall National Institute, University College Cork.
    Larsson, Peter O.
    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University.
    Ahuja, Rajeev B.
    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University.
    Larsson, Andreas
    On the stability of single-walled carbon nanotubes and their binding strengths2012Ingår i: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 131, nr 9, s. 1-8Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We have studied the relative stability of hydrogen-terminated single-walled carbon nanotubes (SWNTs) segments, and open-ended SWNT fragments of varying diameter and chirality that are present at the interface of the catalytic metal particles during growth. We have found that hydrogen-terminated SWNTs differ by <1 eV in stability among different chiralities, which presents a challenge for selective and property-controlled growth. In addition, both zigzag and armchair tubes can be the most stable chirality of hydrogen-terminated SWNTs, which is a fundamental obstacle for property-controlled growth utilizing thermodynamic stability. In contrast, the most armchair-like open-ended SWNTs segments are always the most stable ones, followed in sequence by chiral index up to the least stable zigzag segments. We explain the ordering by triple bond stabilization of the carbon dangling bonds at the open ends, which is a fragment stabilization effect that is only manifested when all bonds between two layers are broken. We show convincingly that the bond strength difference between zigzag and armchair tubes is not present when individual bonds are broken or formed

  • 2.
    Århammar, Cecilia
    et al.
    AB Sandvik Coromant, Sandviken.
    Silvearv, Fredrik
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.
    Bergman, A.
    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University.
    Norgren, Susanne M
    AB Sandvik Coromant, Sandviken.
    Pedersen, Henrik
    Department of Physics, Chemistry and Biology, Linköping University.
    Ahuja, Rajeev B.
    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University.
    A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition2014Ingår i: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 133, nr 2, s. 1-11Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The energetics and electronic structure of carbon, chlorine, hydrogen, and sulfur in α-Al2O3 was investigated by first principles and thermodynamical calculations. These species are present in the gas phase during the synthesis of α-Al2O3 by chemical vapor deposition (CVD) but little is known of their solubility in this compound. The heat of formation from standard reference states of the elements varying the chemical potential of each element was calculated. An attempt to model the actual conditions in the CVD process was made, using the species and solid compounds present in a common CVD process as reference states. Our calculations suggest that sulfur from the catalyzing agent H2S will not solve in α-Al2O3 during deposition by CVD. It is found that the neutral chlorine and hydrogen interstitial defects display the lowest heat of formation, 281 and 280 kJ/mol, respectively, at the modeled CVD conditions. This energy is too high in order for neutral defects to form during CVD of α-Al2O3 at any significant amounts. The charged defects and their compensation were studied. Carbon substituting oxygen is found to be energetically favored under the modeled CVD conditions, considering carbon dioxide as competing species to solid solubility in α-Al2O3 at an energy of -128 kJ/mol. However, care needs to be taken when choosing the possible competing carbon-containing phases. Compensation of carbon substituting for oxygen by oxygen vacancies takes place at 110 kJ/mol from standard reference states, graphite, fcc-Al and O2. The carbon solubility in Al2O3 is difficult to measure with standard analysis techniques such as X-ray diffraction and energy dispersive X-ray spectroscopy, but several stable compounds in the Al-C-O are available in the literature

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