| 中等尺寸硫化锌团簇结构和稳定性 |
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| 引用本文： | 陈红霞,王保林.中等尺寸硫化锌团簇结构和稳定性[J].计算物理,2012,29(4):601-610. |
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| 作者姓名： | 陈红霞 王保林 |
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| 作者单位： | 1. 盐城师范学院物理科学与电子技术学院, 江苏 盐城, 224002;2. 南京航空航天大学理学院, 江苏 南京, 210016;3. 盐城工学院, 江苏 盐城, 224003 |
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| 基金项目： | Supported by Natural Science Foundation of Jiangsu Higher Education(No.11KJB140013);National Natural Science Foundation of China(No.10874052,No.11174242) |
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| 摘 要： | 通过第一性原理方法研究中等尺寸硫化锌团簇(ZnS)n(n=24,28,36,和48)的结构和稳定性.团簇初始结构主要通过手工搭建和从体材料中切割得来.研究表明:对于中等尺寸的团簇,空心的笼状和管状结构能量最低;随着团簇尺寸的增大,洋葱结构能量越来越低.此外,对中等尺寸硫化锌团簇,纤锌矿结构比闪锌矿结构更稳定.说明在小尺寸下,纤锌矿硫化锌结构更稳定.
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| 关 键 词： | 团簇 稳定性 电子性质 密度泛函理论 |
| 收稿时间： | 2011-10-26 |
| 修稿时间： | 2012-01-29 |
Structure and Stability of Medium-sized ZnS Clusters |
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| CHEN Hongxia
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WANG Baolin.Structure and Stability of Medium-sized ZnS Clusters[J].Chinese Journal of Computational Physics,2012,29(4):601-610. |
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| Authors: | CHEN Hongxia WANG Baolin |
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| Institution: | 1. College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002, China;2. Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;3. Department of Physics, Yancheng Institute of Technology, Yancheng 224003, China |
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| Abstract: | Structure and stability of medium-sized(ZnS)n(n=24,28,36,and 48) clusters are investigated by using first-principles approaches.A number of starting configurations for structural motifs were generated from handmade construction with chemical intuition and cut from bulk crystal.They are optimized via density functional theory(DFT).For medium-sized ZnS clusters,cage and tube structures were found the most preferred structural motifs.With increasing size,onion-like structures became more and more stable,which indicating that they are the lowest-energy structures for larger-sized clusters.Furthermore,it shows that WZ bulklike structures are more stable than ZB bulklike structures in medium-sized ZnS clusters. |
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| Keywords: | clusters stability electronic property density functional theory |
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