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论文类型：期刊论文

发表时间：2015-05-21

发表刊物：17th International Symposium on Small Particles and Inorganic Clusters (ISSPIC)

收录刊物：SCIE、EI、CPCI-S、Scopus

卷号：119

期号：20

页面范围：10987-10994

ISSN号：1932-7447

摘要：Vanadium-doped silicon cluster anions, V3Sin- (n = 3-14), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) Of these clusters were obtained. Meanwhile, genetic algorithm (GA) combined with density functional theory (DFT) calculations are employed to determine their groundstate structures systematically. Excellent agreement is found between theory and experiment. Among the V3Sin- clusters, V3Si5-, V3Si9-, and V3Si12- are relatively more stable. Generally speaking, three V atoms prefer to stay close with others and form strong V-V bonds. Starting from V3Si11-, cage configurations with one interior V atom emerge.