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

A. S. Barnard; P. Bath; S. P. Russo; I. K. Snook

doi:10.1080/08927020310001640061

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

A. S. Barnard^*, P. Bath, S. P. Russo, I. K. Snook

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

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 initia 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 2nm are then presented and discussed.

Original language	English
Pages (from-to)	1-8
Number of pages	8
Journal	Molecular Simulation
Volume	30
Issue number	1
DOIs	https://doi.org/10.1080/08927020310001640061
Publication status	Published - Jan 2004
Externally published	Yes

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

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 initia 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 2nm are then presented and discussed.",

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author = "Barnard, {A. S.} and P. Bath and Russo, {S. P.} and Snook, {I. K.}",

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AU - Barnard, A. S.

AU - Bath, P.

AU - Russo, S. P.

AU - Snook, I. K.

PY - 2004/1

Y1 - 2004/1

N2 - 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 initia 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 2nm are then presented and discussed.

AB - 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 initia 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 2nm are then presented and discussed.

KW - Diamond slab

KW - Molecular dynamics

KW - Monte-Carlo study

KW - Nanodiamond

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SP - 1

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JO - Molecular Simulation

JF - Molecular Simulation

IS - 1

ER -

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

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