Photoelectron spectroscopy and density functional theory study of TiAlOy- (y=1-3) and TiAl2Oy- (y=2-3) clusters
文献类型：期刊论文
| 作者 | Zhang, Zeng-Guang; Xu, Hong-Guang; Zhao, Yuchao; Zheng, Weijun |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2010-10-21 |
| 卷号 | 133期号:15 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3505298 |
| 英文摘要 | Small titanium-aluminum oxide clusters, TiAlOy- (y = 1-3) and TiAl(2)Oy(-) (y = 2 - 3), were studied by using anion photoelectron spectroscopy. The adiabatic detachment energies of TiAlOy- (y = 1-3) were estimated to be 1.11 +/- 0.05, 1.70 +/- 0.08, and 2.47 +/- 0.08 eV based on their photoelectron spectra; those of TiAl2O2- and TiAl2O3- were estimated to be 1.17 +/- 0.08 and 2.2 +/- 0.1 eV, respectively. The structures of these clusters were determined by comparison of density functional calculations with the experimental results. The structure of TiAlO- is nearly linear with the O atom in the middle. That of TiAlO2- is a kite-shaped structure. TiAlO3- has a kite-shaped TiAlO2 unit with the third O atom attaching to the Ti atom. TiAl2O2- has two nearly degenerate Al-O-Ti-O-Al chain structures that can be considered as cis and trans forms. TiAl2O3 has two low-lying isomers, kite structure and book structure. The structures of these clusters indicate that the Ti atom tends to bind to more O atoms. (C) 2010 American Institute of Physics. [doi:10.1063/1.3505298] |
| 语种 | 英语 |
| WOS记录号 | WOS:000283359300035 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/69911]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zheng, Weijun |
| 作者单位 | Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Zeng-Guang,Xu, Hong-Guang,Zhao, Yuchao,et al. Photoelectron spectroscopy and density functional theory study of TiAlOy- (y=1-3) and TiAl2Oy- (y=2-3) clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2010,133(15). |
| APA | Zhang, Zeng-Guang,Xu, Hong-Guang,Zhao, Yuchao,&Zheng, Weijun.(2010).Photoelectron spectroscopy and density functional theory study of TiAlOy- (y=1-3) and TiAl2Oy- (y=2-3) clusters.JOURNAL OF CHEMICAL PHYSICS,133(15). |
| MLA | Zhang, Zeng-Guang,et al."Photoelectron spectroscopy and density functional theory study of TiAlOy- (y=1-3) and TiAl2Oy- (y=2-3) clusters".JOURNAL OF CHEMICAL PHYSICS 133.15(2010). |
入库方式： OAI收割
来源：化学研究所
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