Structural exploration of Au (x) M(-) (M = Si, Ge, Sn; x = 9-12) clusters with a revised genetic algorithm.
Structural exploration of Au (x) M(-) (M = Si, Ge, Sn; x = 9-12) clusters with a revised genetic algorithm.
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我们使用一种改进的遗传算法（GA）来探索团簇的势能面（PES）。在对AuSi −（x = 9 - 12）结构的研究中，最有趣的发现是Si掺杂团簇的3D（Au9Si −和Au10Si −）→准平面2D（Au11Si −和Au12Si −）结构演化，这反映了Au-Au相互作用（形成2D结构）和Au-Si相互作用（形成3D结构）的竞争。该团簇具有准平面结构，表明Ge或Sn原子的sp3杂化倾向较低，电子结构相似。Au9 Si −和Au10 Si −具有3D结构，可以被视为分别由Au8 Si −和Au9 Si −与额外的Au原子键合到末端金原子上构建而成。相比之下，准平面结构的M −（x = 9 - 12; M = Ge，Sn）反映了占主导地位的Au-Au相互作用。包括自旋轨道（SO）的影响是非常重要的计算模拟光谱（结构指纹信息），以获得定量的理论和未来的实验PES光谱之间的协议。我们使用一种改进的遗传算法（GA）来探索团簇的势能面（PES）。
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 the structural study of AuxSi− (x = 9–12) is the 3D (Au9Si− and Au10Si−) → quasi-planar 2D (Au11Si− and Au12Si−) 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 AuxM− (x = 9–12; M = Ge, Sn) clusters have quasi-planar structures, which suggests a lower tendency of sp3 hybridization and a similarity of electronic structure for the Ge or Sn atom. Au9Si− and Au10Si− have a 3D structure, which can be viewed as being built from Au8Si− and Au9Si− with an extra Au atom bonded to a terminal gold atom, respectively. In contrast, the quasi-planar structures of AuxM− (x = 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. We used a revised genetic algorithm (GA) to explore the potential energy surface (PES) of AuxM− (x = 9–12; M = Si, Ge, Sn) clusters.
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