作者: Ping Huang , Yan Jiang , Tianquan Liang , Enhui Wu , Jun Li
DOI: 10.1039/C9RA01019J
关键词: Potential energy surface 、 Spectral line 、 Materials science 、 Crystallography 、 Structural evolution 、 Electronic structure 、 Atom (order theory)
摘要: We used a revised genetic algorithm (GA) to explore the potential energy surface (PES) of AuxM− (x = 9–12; M Si, Ge, Sn) clusters. The most interesting finding in structural study AuxSi− 9–12) is 3D (Au9Si− and Au10Si−) → quasi-planar 2D (Au11Si− Au12Si−) evolution Si-doped clusters, which reflects competition Au–Au interactions (forming structure) Au–Si structure). clusters have structures, suggests lower tendency sp3 hybridization similarity electronic structure for Ge or Sn atom. Au9Si− Au10Si− structure, can be viewed as being built from Au8Si− with an extra Au atom bonded terminal gold atom, respectively. In contrast, structures reflect domination interactions. Including spin–orbit (SO) effects very important calculate simulated spectrum (structural fingerprint information) order obtain quantitative agreement between theoretical future experimental PES spectra.