基于第一性原理计算Cux Ni19-x(x＜19)混合团簇的结构研究
Journal of North China Institute of Science and Technology（2011）
Abstract
采用基于第一性原理计算的Chen-M(o)bius三维晶格反演基础上获得的原子间相互作用势参数,运用最陡下降法和共轭梯度法结合起来的最优化计算Smart方法得到了Cux Ni19-x(x＜19)二元过渡金属混合团簇的稳态构型,发现Cu-Ni混合团簇中有明显Cu元素偏析现象,即Cu和Ni并没有互相混合形成有序结构,而是分别聚集在一起,所形成的体系对称性很低,呈割据状态.
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Key words
bimetallic clusters,Chen's 3D lattice inverse method,stable structure
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