| 氧化锌小团簇笼与环结构的转换 |
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| 引用本文： | 王晓秋.氧化锌小团簇笼与环结构的转换[J].淮阴师范学院学报(自然科学版),2007,6(3):212-215. |
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| 作者姓名： | 王晓秋 |
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| 作者单位： | 淮阴师范学院,物理系,江苏,淮安,223001 |
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| 摘 要： | 用梯度修正密度泛函(DFT)研究氧化锌团簇(ZnO)n(n=2~9)的结构生长序列,发现小的团簇(n=2~7)环结构是最稳定的,对较大的团簇(n=8,9)三维笼和管结构在能量上是优先的,笼(管)结构相互竞争,两种结构在全域极小中交替出现.结果表明ZnO小团簇的环-笼结构的转换交叉点是n=8.
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| 关 键 词： | ZnO小团簇 环和笼结构 转换点 |
| 文章编号： | 1671-6876（2007）03-0212-04 |
| 修稿时间： | 2007-03-15 |
Crossover Between Rings and Cages for ZnO Small Clusters |
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| WANG Xiao-qiu.Crossover Between Rings and Cages for ZnO Small Clusters[J].Journal of Huaiyin Teachers College(Natrual Science Edition),2007,6(3):212-215. |
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| Authors: | WANG Xiao-qiu |
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| Institution: | Department of Physics, Huaiyin Teachers College, Huaian Jiangsu 223001 ,Chian |
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| Abstract: | The structural properties of(ZnO)n(n=2～9) clusters are studied using gradient-corrected density-functional theory.For small clusters(n=2～7),ring structures were found to be the most stable.Three-dimensional cage and tube structures become energetically preferable for larger clusters(n=8,9),and the competition between cage and tube structures leads to the alternative appearance of these two types of structures as global minima.Our results indicate that the critical size for ring-to-cage crossover in(ZnO)n is n=8. |
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| Keywords: | ZnO small clusters ring and cage structures crossover point |
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