Hu Yanfei, Ji Guangfu, Yao Yachuan, Yuan Jiaonan, Xu Weisen
National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, China.
School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong 643000, China.
Materials (Basel). 2018 Apr 4;11(4):552. doi: 10.3390/ma11040552.
Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga₅B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.
基于无偏的CALYPSO（通过粒子群优化进行晶体结构分析）结构搜索方法并结合密度泛函理论（DFT），从理论上研究了Ga₆和Ga₅X（X = B、C、N、O、F、Al、Si、P、S、Cl）团簇的几何结构和电子性质。采用PBE0交换关联泛函和6 - 311G(d)基组来确定势能面上的全局最小值。通过结合能和取代反应来检验团簇的相对稳定性。根据凝胶模型的预测，具有18个价电子的Ga₅B团簇是最稳定的结构。最后，利用获得的最低能量结构，分别讨论了一些物理性质，如电子转移、分子轨道以及态的总密度和分密度。
