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胡望宇

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期刊论文

Melting, melting competition, and structural transitions between shell-closed icosahedral and octahedral nickel nanoclusters

胡望宇Zhi Zhang Wangyu Hu Shifang Xiao

PHYSICAL REVIEW B 73, 125443 (2006),-0001,():

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摘要/描述

The surface premelting, melting behavior, melting competition, and structural transition of shell-closed icosahedral ICO and cuboctahedral CUB nickel clusters with atoms from 309 to 2057 were discussed extensively by using quantitative caloric curves based on the modified analytic embedded atom method and molecular dynamics, qualitative three-dimensional structural visualization of symmetric truncation, and the radial number distribution function. These studies reveal that smaller clusters melt at lower temperatures and a solid-to-solid structural transition occurs from CUB to ICO structure during melting process. The shell-closed ICO clusters could only be preferred until 923 atoms at temperatures no higher than 1380 K, which is in agreement with the experiments. The melting temperature of larger clusters would depend on their starting structures, which can be attributed to surface premelting.

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【免责声明】以下全部内容由[胡望宇]上传于[2007年04月09日 16时43分49秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

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