Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters
文献类型：期刊论文
| 作者 | Wu ZJ ; Kawazoe Y ; Meng J |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2006 |
| 卷号 | 764期号:1-3页码:123-132 |
| 关键词 | DENSITY-FUNCTIONAL THEORY TRANSITION-METAL TRIMERS ARGON MATRICES PHOTOELECTRON-SPECTROSCOPY CORRELATION-ENERGY INFRARED-SPECTRA NIOBIUM VIBRATIONS V3O IONIZATION |
| ISSN号 | 0166-1280 |
| 通讯作者 | wu zj |
| 中文摘要 | geometries, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title clusters in both neutral and positively and negatively charged states were studied by use of density functional theory. for both neutral and charged species, different initial isomers were studied in order to determine the structure with the lowest energy. vibrational analysis was also performed in order to characterize these isomers. for ta-2, ta-ta metallic bond is strengthened by adding or removing an electron, i.e. the charged species are much more stable than the neutral counterpart. for ta-3, equilateral triangle with d-3h symmetry has the lowest energy for both neutral and charged species (near equilateral triangle for cation). tao and its charged species have much larger dissociation energy compared with other tantalum oxides. for ta2o and tao2. structure with c-2v symmetry is much more stable than linear chains. for ta3o, planar structure with doubly bridging oxygen atoms of c-2v, symmetry is the global minimum for both neutral and charged species. while for tao3, three-dimensional structures are favored for both neutral (c-1 symmetry) and charged species (c-3v symmetry). |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000239296400016 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16731]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wu ZJ,Kawazoe Y,Meng J. Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters[J]. journal of molecular structure-theochem,2006,764(1-3):123-132. |
| APA | Wu ZJ,Kawazoe Y,&Meng J.(2006).Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters.journal of molecular structure-theochem,764(1-3),123-132. |
| MLA | Wu ZJ,et al."Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters".journal of molecular structure-theochem 764.1-3(2006):123-132. |
入库方式： OAI收割
来源：长春应用化学研究所
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