Geometrical structures and possible dissociation channels of MnP n + (n = 2–8) binary cluster ions
作者： Xiangjun Kuang , Xinqiang Wang , Gaobin Liu
DOI: 10.1007/S11224-011-9846-4
关键词:
摘要: An all-electron (AE) calculation on the geometrical structures and possible dissociation channels of MnPn+ (n = 2–8) cluster ions has been performed by using density functional theory with generalized gradient approximation (GGA) at PW91 level. The lowest energy may be regarded as outcome bonding between Mn atom one or two units P2, P3, P4. most are detachment P4 unit. These conclusions basically consistent well previous works in which P2 relatively stable easy to stripped.
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