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Bromine functionalisation of diamond: an ab initio study
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
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2012 (English)In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 9, p. 1703-1708Article in journal (Refereed) Published
Abstract [en]

Immobilisation of organic molecules on diamond surfaces is of great interest for biomedical applications. While H, F and Cl terminations, as a linker, have been studied extensively, the bromination of diamond is not fully understood. We have performed ab initio simulations to investigate the chemisorption of Br onto C- and H-terminated diamond (100) surfaces. We find that due to steric interaction, 100% surface coverage of Br is not stable, however, surface coverage up to around 50% is theoretically achievable. The chemisorption energies corresponding to lower surface coverages of Br are found comparable to those of hydrogen. Partial surface coverages (25 and 50%) of Br on C-terminated diamond exhibit nearly equal positive electron affinities of 0.45 and 0.52 eV, respectively. Addition of hydrogen reduces the electron affinity and for 25% of Br on an otherwise H-terminated surface, a negative electron affinity of 0.57 eV is calculated.

Place, publisher, year, edition, pages
2012. Vol. 209, no 9, p. 1703-1708
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-9205DOI: 10.1002/pssa.201200026ISI: 000308942100013Scopus ID: 2-s2.0-84866392779Local ID: 7c4d7c56-34ed-40f2-a3c0-c92e7aae57eeOAI: oai:DiVA.org:ltu-9205DiVA, id: diva2:982143
Note
Validerad; 2012; 20120810 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Rayson, Mark

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