A Monte Carlo study of surface reconstruction in (100) and (111) diamond surfaces and nanodiamond

Barnard, A, Bath, P, Russo, S and Snook, I 2004, 'A Monte Carlo study of surface reconstruction in (100) and (111) diamond surfaces and nanodiamond', Molecular Simulation, vol. 30, pp. 1-8.


Document type: Journal Article
Collection: Journal Articles

Title A Monte Carlo study of surface reconstruction in (100) and (111) diamond surfaces and nanodiamond
Author(s) Barnard, A
Bath, P
Russo, S
Snook, I
Year 2004
Journal name Molecular Simulation
Volume number 30
Start page 1
End page 8
Total pages 8
Publisher Taylor and Francis
Abstract A Monte-Carlo (MC) study of the surface reconstruction and relaxation of the diamond (100) and (111) surfaces is presented. Surface reconstruction events have been simulated using as empirical 2+3 body potential fitted to ab initio data. MC simulations are first performed on thick diamond slabs with (100) and (111) surfaces in order to evaluate the quality of the potential. The results obtained are then compared to those obtained using computational methods and experimental results. Reconstruction results for nanodiamond crystals with (100) surfaces of sizes ranging from 0.5 to 2 nm are then presented and discussed.
Subject Physical Chemistry not elsewhere classified
Keyword(s) Monte Carlo study
nanodiamond
diamond slab
molecular dynamics
DOI - identifier 10.1080/08927020310001640061
Copyright notice © 2004 Taylor and Francis
ISSN 0892-7022
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