Magic Structures of H-Passivated 〈110〉 Silicon Nanowires

We report a genetic algorithm approach combined with ab initio calculations to determine the structure of hydrogenated 〈110〉 Si nanowires. As the number of atoms per length increases, we find that the cross section of the nanowire evolves from chains of six-atom rings to fused pairs of such chains t...

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Bibliographic Details
Published in:Nano letters 2006-02, Vol.6 (2), p.277-281
Main Authors: Chan, Tzu-Liang, Ciobanu, Cristian V, Chuang, Feng-Chuan, Lu, Ning, Wang, Cai-Zhuang, Ho, Kai-Ming
Format: Article
Language:English
Subjects:
Hydrogen - chemistry
Models, Chemical
Nanotubes - chemistry
Particle Size
Sensitivity and Specificity
Silicon - chemistry
Surface Properties
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Summary:We report a genetic algorithm approach combined with ab initio calculations to determine the structure of hydrogenated 〈110〉 Si nanowires. As the number of atoms per length increases, we find that the cross section of the nanowire evolves from chains of six-atom rings to fused pairs of such chains to hexagons bounded by {001} and {111} facets. Our calculations predict that hexagonal wires become stable starting at about 1.2 nm diameter, which is consistent with recent experimental reports of nanowires with diameters of about 3 nm.
ISSN:1530-6984
1530-6992
DOI:10.1021/nl0522633