Ab initio modelling of B and N in C29 and C29H24 nanodiamond

Barnard, A, Russo, S and Snook, I 2003, 'Ab initio modelling of B and N in C29 and C29H24 nanodiamond', Journal of Chemical Physics, vol. 118, no. 23, pp. 10725-10728.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio modelling of B and N in C29 and C29H24 nanodiamond
Author(s) Barnard, A
Russo, S
Snook, I
Year 2003
Journal name Journal of Chemical Physics
Volume number 118
Issue number 23
Start page 10725
End page 10728
Total pages 3
Publisher American Institute of Physics
Abstract An ab initio density functional theory study of the structure and stability of a select group of dopants in a diamond nanocrystal is presented. The dopants studied here are boron and nitrogen. These atoms have been included substitutionally in the center of a 29 atom nanodiamond crystal, and the entire structure relaxed using the Vienna Ab Initio Simulation Package. The relaxed structures are then described by the relaxation energy, the structural (total) energy and a qualitative examination of the overall change in structure and bonding, considered via examination of the electron charge density. It is anticipated that these results will provide a better understanding of the crystal stability of doped nanodiamonds for use in diamondoid nanodevices.
Subject Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1063/1.1568935
Copyright notice © 2003 American Institute of Physics
ISSN 0021-9606
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