二十面体对称
化学
结合能
兴奋剂
密度泛函理论
结晶学
退火(玻璃)
碎片(计算)
分子物理学
原子物理学
计算化学
凝聚态物理
热力学
物理
计算机科学
操作系统
作者
P.L. Rodríguez-Kessler,A. Muñoz-Castro
标识
DOI:10.1016/j.ica.2023.121620
摘要
The thermodynamic and chemical stability of CunMo (n=1-12) clusters are evaluated by density functional theory (DFT) calculations. The most stable structures are obtained by using the SCG (systematic growth algorithm) and corroborated by simulated annealing. The lowest-energy structures of CunMo clusters are planar and quasiplanar for n=3-7, while icosahedral-like structures for n=8-12. The relative stability of the clusters is further analyzed through the average binding energy, the fragmentation energy and second-order energy differences. The results of EB shows that doping with Mo slightly reduces the stability of small clusters with n=1-7, however, for n=8 onward, the doped clusters become more stable due to the formation of the icosahedral structure at Cu12Mo. The results show that Cu4Mo, Cu7Mo, Cu9Mo and Cu12Mo, are more stable than the neighbor clusters. In addition, the doped clusters show higher HOMO-LUMO gaps and total spin magnetic moments compared to pure Cun clusters. The IR spectra of the clusters are provided.
科研通智能强力驱动
Strongly Powered by AbleSci AI