Evolution of atomic structures of Sn N , Sn N −, and Sn N Cl− clusters ( N = 4–20): Insight from ab initio calculations

作者：Di Wu, Qiuying Du, Xue Wu, Ruili Shi, Linwei Sai, Xiaoqing Liang, Xiaoming Huang, Jijun Zhao · 发表于：The Journal of Chemical Physics · 年份：2019 · DOI：10.1063/1.5095437 · 被引用次数：20 · 研究领域：Inorganic Chemistry and Materials、Machine Learning in Materials Science、Boron and Carbon Nanomaterials Research

An unbiased global search was employed to explore the low-energy structures of SnN, SnN−, and SnNCl− clusters with N = 4–20 atoms based on the genetic algorithm combined with density functional theory calculations. Some unprecedented low-energy isomers are reported for SnN and SnNCl− clusters. The theoretical electronic properties such as binding energy per atom, ionization potential, adiabatic detachment energy, and vertical detachment energy compare well with the experimental data. Based on the equilibrium structures, the simulated photoelectron spectra are in good agreement with the experimental data in the range of N = 4–20. With addition of a Cl atom on the SnN− cluster, which causes almost no rearrangement on the structural framework, the first peaks in all original photoelectron spectra of SnN− clusters disappear and other peaks nearly retain the original feature at most sizes.