原子与分子物理学报2024，Vol.41Issue(6)：52-59,8.DOI:10.19855/j.1000-0364.2024.062002
Mon(n=2-13)和MonC(n=1-12)团簇的几何结构和电子结构
Geometric and electronic structures of Mon(n-2-13)and MonC(n=1-12)clusters
摘要
Abstract
Combined with the genetic algorithm and CALYPSO software,the geometrical and electronic struc-tures of the ground states of Mon(n=2-13)and MonC(n=1-12)clusters were studied in detail by density functional theory.The average bond length,average binding energy,second-order difference energy,splitting energy and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital(HOMO-LUMO)of the ground state structure were calculated to investigate the stability of the ground state structure with respect to the total atomic number.The calculated results showed that the stability of the ground-state structures of Mon clus-ters could be improved by doping with individual C atoms.The second-order differential energy and splitting energy of the clusters were combined to show that the stability of Mon clusters is higher at n=6 and 9,and that of MonC clusters is higher at n=4,7 and 10.关键词
密度泛函理论/Mon团簇/MonC团簇/基态结构/电子性质Key words
Density functional theory/Mon cluster/MonC cluster/Ground state structure/Electronic property分类
数理科学引用本文复制引用
杨文辉,相悦,陈轩,段海明..Mon(n=2-13)和MonC(n=1-12)团簇的几何结构和电子结构[J].原子与分子物理学报,2024,41(6):52-59,8.基金项目
新疆维吾尔自治区自然科学基金(2022D01C419) （2022D01C419）
