中文摘要：

采用密度泛函理论B3LYP/Lanl2dz方法对（GaP）n和（GaP）-n（n=10～16）团簇的一系列异构体的结构和稳定性进行了研究 。讨论了中性团簇得到一个电子之后，几何结构和电子性质的变化 。频率分析预测出最强吸收峰位于341～390cm^-1区域 。从能隙、结合能和能量二次差分等方面综合考虑，具有Th对称性的（GaP）12和（GaP）1-2分别是中性（GaP）n和阴离子（GaP）n^-团簇中最稳定的，而具有Td点群结构的（GaP）16也比较稳定，究竟哪种结构易于合成还有待于实验的进一步证实 。在相同理论水平上计算了基态（GaP）n（n=10～16）的绝热电子亲合势（AEAs）及其基态阴离子的垂直电离能（VDEs），这对以后的实验数据分析将有一定的参考价值 。

英文摘要：

B3LYP/LanL2dz density functional theory stability of （GaP）n and （GaP）n^- （n=10-16） clusters. calculations have been carried out on structure and It is focused on the changes in structural and electronic properties upon the addition of an electron to the corresponding neutral clusters. Harmonic vibrational frequency analysis presented predicts that the strongest infrared vibrational mode is in the 341-390 cm^-1 regions. Among different （GaP）n and （GaP）n （n=10-16） clusters, （GaP）12 and （GaP）12^- with Th symmetry are the most stable in consideration of energy gap, binding energy and energy secondary differences. At the same time, （GaP）16 with Td symmetry is also more stable than other species. It should be observed by experiments, which of the clusters on earth is the most stable. And the vertical detachment energies （VDEs） of （GaP）n^- and the adiabatic electron affinities （AEAs） of （GaP）n were calculated, which should be useful for the analysis of future data.