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第一性原理对(NaP3)n(n=1~5)团簇的几何结构和性质的研究
First Principle Study of geometry structures and properties of (NaP3)n(n=1~5) Clusters
摘要点击 145  全文点击 65  投稿时间:2016-08-31  修订日期:2016-11-08
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DOI编号  
中文关键词   第一性原理  团簇  几何结构
英文关键词   first principle  cluster  geometry structures
基金项目   
作者单位E-mail
刘远全 重庆市永川区财经职业学院 liuyuanquan19@163.com 
中文摘要
    本文采用第一性原理研究了(NaP3)n(n=1~5)团簇的几何结构、能隙、电荷分布以及态密度.研究结果表明: NaP3团簇为线型结构,是(NaP3)n(n=1~5)团簇中的基本单元,随着n增大,团簇转变为环状结构和空间结构,; (NaP3)3团簇的能隙出现峰值, 表明该团簇较其他团簇有较高的稳定性; (NaP3)3团簇中对于高能量区域的态密度是由Na 3s和P 3p轨道贡献,其中在费米附近的能量主要由P 3p轨道贡献, 对于低能量区域的态密度主要由Na 3s轨道贡献; (NaP3)n(n=1~5)团簇中的Na原子电荷分布均为正值, 表明电荷总体上是从Na原子转移到P原子.
英文摘要
    :Geometric structure and properties of (NaP3)n(n=1~5) clusters are studied by using the first principle. Through the analysis of the geometry structures, energy gap, electric charge distribution and density of states of (NaP3)n(n=1~5) cluster. It is shown that NaP3 clusters is the linear structure, which is the basic unit of (NaP3)n(n=1~5) clusters. As the n increase, the clusters are transformed into cyclic structures and spatial structures. (NaP3) 3 clusters peak energy gap appears, indicating that the clusters have a higher stability than the other clusters. For the high energy density of states in the region of (NaP3) 3 clusters is decided by Na 3S and p 3p orbital, in the vicinity of the Fermi energy is mainly contributed by p 3p; meanwhile, the low energy density of states was offered by 3p orbital of Na. The charge is generally transferred from the Na atom to the P atom, so that the Na atoms charge distribution are positive.

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