A density functional theory study on the Ti/P binary cluster ions

被引：1

作者：

Kuang, Xiangjun ^{[1
,2
]}

Wang, Xinqiang ^{[1
]}

Liu, Gaobin ^{[1
]}

机构：

[1] Chongqing Univ, Coll Phys, Chongqing 400044, Peoples R China

[2] SW Univ Sci & Technol, Sch Sci, Mianyang 621010, Sichuan, Peoples R China

来源：

MOLECULAR SIMULATION | 2012年 / 38卷 / 02期

关键词：

Ti/P binary cluster ions; geometrical structures; possible dissociation channels; density functional theory calculations; LASER-ABLATION; PHOSPHORUS; PHOTODISSOCIATION; ACCURATE; PREDICTION; ISOMERS; ENERGY;

D O I：

10.1080/08927022.2011.604855

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Under the framework of density functional theory, an all-electron calculation on the geometrical structures and dissociation channels of Ti/P binary cluster ions has been carried out. The P-2, P-3 and P-4 structures are found to be the relatively stable units in these cluster ions. The lowest energy geometries of these Ti/P binary cluster ions may be constructed by bonding Ti, Ti-2, Ti-3 or Ti-4 unit with one or two relatively stable P-2, P-3 and P-4 units. The most possible dissociation channels of these Ti/P binary cluster ions are the detachment of P-2, P-3 or P-4 fragment. It is well consistent with the photodissociation experimental results.

引用

页码：102 / 111

页数：10

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