| 小体系[Tin-mH2]^x（x=-1,0,＋1）的几何结构和电子性质 |
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| 引用本文： | 尚明辉,韦世豪,诸跃进.小体系[Tin-mH2]^x（x=-1,0,＋1）的几何结构和电子性质[J].宁波大学学报(理工版),2009,22(4):539-544. |
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| 作者姓名： | 尚明辉 韦世豪 诸跃进 |
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| 作者单位： | 1. 宁波大学,理学院,浙江,宁波,315211
2. 宁波大学,理学院,浙江,宁波,315211;复旦大学,物理系,上海,200433 |
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| 基金项目： | 国家自然科学基金，浙江省自然科学基金 |
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| 摘 要： | 利用基于广义梯度近似的密度泛函理论,计算了小体系的Tin-mH2]^x（n=2～7;m=0～22;x=-1,0,＋1）团簇.通过分析各原子的密立根占据数（Atomic Mulliken Occupation,AMO）,发现当Tin-mH2团簇带电后,团簇中电荷将重新分配,从而导致了团簇中Ti—Ti和Ti—H化学键键长发生了明显的变化,并且团簇的几何结构发生了一定的畸变.同时发现团簇Tin-mH2具有较大的电离能和电子亲和能,因此这些团簇有很强的稳定性.
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| 关 键 词： | 团簇 广义梯度近似 密度泛函理论 密立根占据数 |
Notes on Geometric and Electronic Structure of Small [Tin-mH2]x(x=-1,0,+1) |
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| SHANG Ming-hui,WEI Shi-hao,ZHU Yue-jin.Notes on Geometric and Electronic Structure of Small [Tin-mH2]x(x=-1,0,+1)[J].Journal of Ningbo University(Natural Science and Engineering Edition),2009,22(4):539-544. |
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| Authors: | SHANG Ming-hui WEI Shi-hao ZHU Yue-jin |
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| Institution: | SHANG Ming-hui, WEI Shi-hao, ZHU Yue-jin. ( 1 .Faculty of Science, Ningbo University, Ningbo 315211, China; 2.Department of Physics, Fudan University, Shanghai 200433, China ) |
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| Abstract: | Structures of Tin-mH2]^x（n=2～7;m=0～22;x=-1,0,＋1）are optimized using the DMOl3 cluster method based on the density functional theory（DFT） under the generalized gradient approximation.By analyzing the Atomic Mulliken Occupation（AMO） of these clusters,it is found that the charge of the clusters would be redistributed when the clusters were charged with one negative or positive charge.As a result,most of the bond length between Ti atoms and between H atoms were elongated obviously.Then the geometric structures of the negative or positive clusters were changed even distorted.The natural structures are found to stay very stable due to the large ionization potential and electron affinity. |
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| Keywords: | cluster generalized gradient approximation density functional theory atomic mulliken occupation |
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