Ab Initio Modeling of Diamond Nanowire Structures

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...

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Veröffentlicht in:	Nano letters 2003-10, Vol.3 (10), p.1323-1328
Hauptverfasser:	Barnard, A. S, Russo, S. P, Snook, I. K
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters, nanoparticles, and nanocrystalline materials Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Exact sciences and technology Materials science Nanoscale materials and structures: fabrication and characterization Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals Physics Quantum wires Structure of solids and liquids crystallography
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Beschreibung
Zusammenfassung:	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.
ISSN:	1530-6984 1530-6992
DOI:	10.1021/nl034169x