Huang Ping, Jiang Yan, Liang Tianquan, Wu Enhui, Li Jun, Hou Jing
Panzhihua International Research Institute of Vanadium and Titanium, Panzhihua University Panzhihua 617000 People's Republic of China
College of Environment and Planning, Liaocheng University Liaocheng 252059 People's Republic of China.
RSC Adv. 2019 Mar 6;9(13):7432-7439. doi: 10.1039/c9ra01019j. eCollection 2019 Mar 1.
We used a revised genetic algorithm (GA) to explore the potential energy surface (PES) of Au M ( = 9-12; M = Si, Ge, Sn) clusters. The most interesting finding in the structural study of Au Si ( = 9-12) is the 3D (AuSi and AuSi) → quasi-planar 2D (AuSi and AuSi) structural evolution of the Si-doped clusters, which reflects the competition of Au-Au interactions (forming a 2D structure) and Au-Si interactions (forming a 3D structure). The Au M ( = 9-12; M = Ge, Sn) clusters have quasi-planar structures, which suggests a lower tendency of sp hybridization and a similarity of electronic structure for the Ge or Sn atom. AuSi and AuSi have a 3D structure, which can be viewed as being built from AuSi and AuSi with an extra Au atom bonded to a terminal gold atom, respectively. In contrast, the quasi-planar structures of Au M ( = 9-12; M = Ge, Sn) reflect the domination of the Au-Au interactions. Including the spin-orbit (SO) effects is very important to calculate the simulated spectrum (structural fingerprint information) in order to obtain quantitative agreement between theoretical and future experimental PES spectra.
我们使用一种改进的遗传算法（GA）来探索AuₘM（m = 9 - 12；M = Si、Ge、Sn）团簇的势能面（PES）。在AuₘSi（m = 9 - 12）结构研究中最有趣的发现是，掺硅团簇从三维（AuSi和AuSi）向准平面二维（AuSi和AuSi）的结构演化，这反映了Au - Au相互作用（形成二维结构）和Au - Si相互作用（形成三维结构）之间的竞争。AuₘM（m = 9 - 12；M = Ge、Sn）团簇具有准平面结构，这表明Ge或Sn原子的sp杂化趋势较低且电子结构相似。AuSi和AuSi具有三维结构，可分别看作是由AuSi和AuSi通过一个额外的Au原子键合到末端金原子构建而成。相比之下，AuₘM（m = 9 - 12；M = Ge、Sn）的准平面结构反映了Au - Au相互作用占主导。为了使理论和未来实验得到的PES光谱之间获得定量一致性，考虑自旋轨道（SO）效应对于计算模拟光谱（结构指纹信息）非常重要。
