A density functional theory study on the Ti/P binary cluster ions |
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| Authors: | Xiangjun Kuang Gaobin Liu |
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| Institution: | 1. College of Physics, Chongqing University , Chongqing, 400044, China;2. School of Science, Southwest University of Science and Technology, Mianyang , Sichuan, 621010, China kuangxiangjun@163.com;4. College of Physics, Chongqing University , Chongqing, 400044, China |
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| Abstract: | 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 P2, P3 and P4 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, Ti2, Ti3 or Ti4 unit with one or two relatively stable P2, P3 and P4 units. The most possible dissociation channels of these Ti/P binary cluster ions are the detachment of P2, P3 or P4 fragment. It is well consistent with the photodissociation experimental results. |
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| Keywords: | Ti/P binary cluster ions geometrical structures possible dissociation channels density functional theory calculations |
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