Ab initio modeling of diamond nanowire structures

被引：75

作者：

Barnard, AS ^{[1
]}

Russo, SP ^{[1
]}

Snook, IK ^{[1
]}

机构：

[1] RMIT Univ, Dept Appl Phys, Melbourne, Vic 3001, Australia

来源：

NANO LETTERS | 2003年 / 3卷 / 10期

关键词：

D O I：

10.1021/nl034169x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Presented are results of our ab initio study of the structural relaxation of diamond nanowires, with dodecahedral and cubododecahedral morphology, showing that the energetic and structural stability of a diamond nanowire is dependent on both the surface morphology and the crystallographic direction of the principal axis. Although all structures under consideration exhibited significant changes in the length and cross-sectional area, nanowires with the principal axis in the [110] direction appear less structurally favorable.

引用

页码：1323 / 1328

页数：6

共 30 条

[1] An X, 2002, APPL SURF SCI, V193, P87, DOI 10.1016/S0169-4332(02)00214-3
[2] [Anonymous], 2002, INT J NANOSCI
[3] Fabrication of diamond nano-whiskers
Baik, ES
Baik, YJ
Lee, SW
Jeon, D
[J]. THIN SOLID FILMS, 2000, 377 (377-378) : 295 - 298
[4] Size dependent phase stability of carbon nanoparticles: Nanodiamond versus fullerenes
Barnard, AS
Russo, SP
Snook, IK
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (11) : 5094 - 5097
[5] Ab initio modelling of the stability of nanocrystalline diamond morphologies
Barnard, AS
Russo, SP
Snook, IK
[J]. PHILOSOPHICAL MAGAZINE LETTERS, 2003, 83 (01) : 39 - 45
[6] Comparative Hartree-Fock and density-functional theory study of cubic and hexagonal diamond
Barnard, A.S.
Russo, S.P.
Snook, I.K.
[J]. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 2002, 82 (17): : 1767 - 1776
[7] BARNARD AS, 2002, IN PRESS INT J MOD B
[8] Carbon nanotubes and nanowires grown from spherical carbon nano-particles
Botti, S
Ciardi, R
Terranova, ML
Piccirillo, S
Sessa, V
Rossi, M
[J]. CHEMICAL PHYSICS LETTERS, 2002, 355 (5-6) : 395 - 399
[9] Electron beam induced formation of carbon nanorods
Chen, KH
Wu, CT
Hwang, JS
Wen, CY
Chen, LC
Wang, CT
Ma, KJ
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2001, 62 (9-10) : 1561 - 1565
[10] Drexler K. E., 1992, NANOSYSTEMS MOL MACH

← 1 2 3 →