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

作者：Kuang Xiangjun^*; Wang Xinqiang; Liu Gaobin

来源：Molecular Simulation, 2012, 38(2): 102-111.

DOI：10.1080/08927022.2011.604855

• Ti/P binary cluster ions
• geometrical structures
• possible dissociation channels
• density functional theory calculations

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.

• 出版日期2012
• 单位重庆大学; 西南大学