Ab initio modelling of the stability of nanocrystalline diamond morphologies

Barnard, A, Russo, S and Snook, I 2003, 'Ab initio modelling of the stability of nanocrystalline diamond morphologies', Philosophical Magazine Letters, vol. 83, no. 1, pp. 39-45.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio modelling of the stability of nanocrystalline diamond morphologies
Author(s) Barnard, A
Russo, S
Snook, I
Year 2003
Journal name Philosophical Magazine Letters
Volume number 83
Issue number 1
Start page 39
End page 45
Total pages 6
Publisher Taylor and Francis
Abstract Ab initio (density functional theory) relaxation of nanocrystalline diamond structures of cubic, octahedral and cuboctahedral morphologies, up to about 1.3nm in diameter are presented. Results show that the crystal morphology plays an important role in the structural stability, in the absence of external fields. Our results illustrate the transition of nanocrystalline diamonds (nanodiamonds) into onion-like structures showing preferential exfoliation of the (111) surfaces, in agreement with experimental observations. The cohesive energy for the relaxed nanodiamond is also examined and compared with bulk diamond. We have found that the cohesive energy of nanodiamond differs from that of bulk diamond by approximately 0.34 eV.
Subject Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1080/0950083021000045751
Copyright notice © 2003 Taylor & Francis Ltd
ISSN 0950-0839
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