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Electronic properties of ultrathin titanium-wires

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超细钛金属线的电子性质.pdf (357.4Kb)
Date
2006
Author
Li Ai-Yu
李爱玉
Wen Yu-Hua
文玉华
Zhu Zi-Zhong
朱梓忠
Yang Yong
杨勇
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  • 化学化工-已发表论文 [14469]
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Abstract
We carried out first-principle electronic structures and energy calculations for a series of infinitely long, ultrathin titanium wires. The electric conductance of these wires was computed. The present results show that, for the nanoscale regime we studied, the cohesive energies per atom of the wires are much lower than that of Ti bulk, and are roughly linear with the reciprocal of the radius of the wires. The electronic structures of the ultrathin wires show strong correlations to the sizes and structures of the wires and start to show bulk behavior when the wires are around 1 nm in diameter, which are similar to the properties of Ti clusters. The electric conductance of the wire increased as the diameter of the wire increased, and the number of channels open for conduction is decided by the size and structural symmetry of the wire.
Citation
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2006,27(7):1323-1326
URI
https://dspace.xmu.edu.cn/handle/2288/10285

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