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| 过渡金属原子钴掺杂硅团簇CoSi6-9的密度泛函理论研究 | |
| 引用本文： | 傅院霞,王倩,吕思斌,许永红,汤庆国,胡守信,崔执凤.过渡金属原子钴掺杂硅团簇CoSi6-9的密度泛函理论研究[J].原子与分子物理学报,2011,28(5):859-865. |
| 作者姓名： | 傅院霞 王倩 吕思斌 许永红 汤庆国 胡守信 崔执凤 |
| 作者单位： | 1. 蚌埠学院效学与物理系,蚌埠,233030 2. 西北师范大学化学化工学院,兰州,730070 3. 安徽师范大学原子与分子物理研究所,芜湖,241000 |
| 基金项目： | 高等学校优秀青年教师教学、科研奖励基金 |
| 摘 要： | 利用密度泛函理论对CoSin(n=6-9)中性团簇的几何结构演化和电子结构性质进行研究，结果表明Co掺杂硅团簇的最小笼状尺寸是n=9，其中Co原子被扭曲状的Si9棱柱包拢。CoSi8团簇由于存在多个能量相近的异构体，导致团簇的吸附活性降低。自然电荷布局分析表明对于笼状的Co@Si9团簇，其电荷主要分布在外围的硅笼，内部的Co原子通过spd杂化与外部硅笼成键，这保持了笼状团簇的稳定。 |
| 关 键 词： | 密度泛函理论 Co掺杂硅团簇 几何结构 |
Density Functional Theory Investigation on Co-doped Silicon Clusters, CoSin(n=6-9) |
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| FU Yuan-Xia,WANG Qian,LV Si-Bin,XU Yong-Hong,TANG Qing-Guo,HU Shou-Xin,CUI Zhi-Feng.Density Functional Theory Investigation on Co-doped Silicon Clusters, CoSin(n=6-9)[J].Journal of Atomic and Molecular Physics,2011,28(5):859-865. | |
| Authors: | FU Yuan-Xia WANG Qian LV Si-Bin XU Yong-Hong TANG Qing-Guo HU Shou-Xin CUI Zhi-Feng |
| Abstract: | We conducted a density functional theory study on the structural evolution and electronic properties of cobalt-doped silicon clusters, CoSin(n=6-9). In light of current theoretical results, CoSi9 cluster is predicted to be the smallest fully endohedral cluster. The most stable structure of CoSi9 cluster has a cobalt atom encapsulated in a distorted Si9 prism cage. The weak physisorption of Ar atom for CoSi8 cluster should not be ascribed to the cage structure, but to the existence of a multitude of near-degenerate isomers. Considering natural charges of CoSi9 cluster, it reflects the direction of electron transfer from the cobalt atom to the silicon cage. |
| Keywords: | density functional theory Co-doped silicon cluster geometric structure |
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