小AI-Ni合金团簇的结构 |
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引用本文: | 罗达峰,谭志中,杨建华.小AI-Ni合金团簇的结构[J].科技咨询导报,2009(26):231-231. |
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作者姓名: | 罗达峰 谭志中 杨建华 |
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作者单位: | 南通大学理学院,江苏南通226001 |
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摘 要: | 本文选用了基于紧束缚模型的Gupta多体势,采用遗传算法研究了团簇的原子数目为13和19以及21的Al—Ni混合团基的基态构形。将Al团簇中的一个或多个Al原子替换成Ni原子,Aln团簇的基态构形转化为象Ni团蔟一样规则的,具有高对称性的结构。当替换的Ni原子数目增加时,混合团簇会形成一些复杂结构。
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关 键 词: | 混合团蔟 遗传算法 基态结构 |
Structural of small Al-Ni alloying clusters |
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Institution: | LUO- Dafeng TAN-Zhizhong YAN-Jianhua (School of Science Nantong University,Nantong 226001 ,China.) |
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Abstract: | The ground state structures of pure Al, Ni, and Al-Ni alloying corresponding to different stoichiometric composition clusters from 7, 19 and 21 atoms are investigated by using a genetic algorithm with the many--body Gupta potential. The replacement of aluminum atom by one or a few nickel atoms can convert the structure to the icosahedral packing of nickel--like cluster in Al--Ni bimetallic clusters. While as Ni atOms increase, the complicated changes of geometry are found. |
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Keywords: | Alloy cluster Genetic algorithms Structure |
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