Density-functional global optimization of (La2O3)(n) clusters
文献类型：期刊论文
| 作者 | Ding, Xun-Lei1; Li, Zi-Yu1,2; Meng, Jing-Heng1,2; Zhao, Yan-Xia1; He, Sheng-Gui1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012-12-07 |
| 卷号 | 137期号:21 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4769282 |
| 英文摘要 | Structures of stoichiometric (La2O3)(n) (n = 1-6) clusters have been systematically studied by theoretical calculations. Global minimum structures for these clusters are determined by genetic algorithm based global optimizations at density functional level. The ground state structure for La6O9 was found to be highly symmetric with point group Oh and the centered oxygen atom has the coordination number as large as six, which is the same as the highest coordination number of oxygen atoms in bulk La2O3. Analysis of the binding energies shows that La6O9 has a high stability among the studied clusters. The energies of the highest occupied/lowest unoccupied molecular orbitals, vertical ionization energy, and vertical electron affinity of each cluster are provided. Electronic structure of La6O9 is discussed by analysis of the frontier molecular orbitals and unpaired spin density distributions of charged clusters. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769282] |
| 语种 | 英语 |
| 出版者 | AMER INST PHYSICS |
| WOS记录号 | WOS:000312252900025 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/48101]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ding, Xun-Lei |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ding, Xun-Lei,Li, Zi-Yu,Meng, Jing-Heng,et al. Density-functional global optimization of (La2O3)(n) clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(21). |
| APA | Ding, Xun-Lei,Li, Zi-Yu,Meng, Jing-Heng,Zhao, Yan-Xia,&He, Sheng-Gui.(2012).Density-functional global optimization of (La2O3)(n) clusters.JOURNAL OF CHEMICAL PHYSICS,137(21). |
| MLA | Ding, Xun-Lei,et al."Density-functional global optimization of (La2O3)(n) clusters".JOURNAL OF CHEMICAL PHYSICS 137.21(2012). |
入库方式： OAI收割
来源：化学研究所
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