First principles investigations of diamond ultrananocrystals

Barnard, A, Russo, S and Snook, I 2003, 'First principles investigations of diamond ultrananocrystals', International Journal of Modern Physics B, vol. 17, pp. 3865-3879.


Document type: Journal Article
Collection: Journal Articles

Title First principles investigations of diamond ultrananocrystals
Author(s) Barnard, A
Russo, S
Snook, I
Year 2003
Journal name International Journal of Modern Physics B
Volume number 17
Start page 3865
End page 3879
Total pages 15
Publisher World Scientific Publishing
Abstract Presented here are results of ab initio Density Functional Theory (DFT) structural relaxations performed on dehydrogenated and monohydrogenated nanocrystalline diamond structures of octahedral {111} and cuboctahedral morphologies, up to approximately 2 nm in diameter. Our results in this size range show an inward transition of dehydrogenated nanodiamond clusters into carbon onion-like structures, with preferential exfoliation of the (111) surfaces, in agreement with experimental observations. However, we have found that this transition may be prevented by monohydrogenation of the surfaces. Bonding of atoms in the surface layers of the relaxed structures, and interlayer bonding has been investigated using the electron charge density.
Subject Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1142/S0217979203020752
ISSN 0217-9792
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