Density functional study of the structural and electronic properties of TiP10 +/0/- clusters

被引：0

作者：

Tan, Kai ^{[1
]}

Lu, Xin ^{[1
]}

Lin, Meng-Hai ^{[1
]}

Zhang, Qian-Er ^{[1
]}

机构：

[1] Departmental of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

来源：

Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities | 2008年 / 29卷 / 12期

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摘要：

The geometric structures, stabilities of various isomers in TiP10 anion, neutral and cation were studied via density functional theory(DFT-B3LYP) method. At the levels of calculations employed, a sandwich structure is found to be the global minimum for neutral TiP10 cluster. The most stable TiP10+ and TiP10- clusters have sandwich structures similar to the neutral global minimum. Frontier molecular orbital(FMO) investigation suggests that the most important metal-ligand bond in sandwich structure is indeed a δ bond. The calculated vertical and adiabatic ionization potentials from the neutral global minimum(n-1) are 7.84 eV and 7.68 eV, respectively. The adiabatic and vertical electron affinity of the global minimum anion is predicted to be 3.35 eV and 3.18 eV.

引用

页码：2350 / 2353