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Bromine functionalisation of diamond: An ab initio study

Tiwari, AK, Goss, JP, Briddon, PR, Wright, NG, Horsfall, AB and Rayson, MJ (2012) Bromine functionalisation of diamond: An ab initio study Physica Status Solidi (A) Applications and Materials Science, 209 (9). pp. 1703-1708.

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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. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Tiwari, AK
Goss, JP
Briddon, PR
Wright, NG
Horsfall, AB
Date : 1 September 2012
DOI : 10.1002/pssa.201200026
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:03
Last Modified : 24 Jan 2020 23:21

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