摘要
利用密度泛函理论的方法研究了C@Al12Hn(1≤n≤7)团簇的结构和稳定性.n为偶数的C@Al12Hn具有更高的稳定性,大的HOMO-LUMO能隙、H原子的结合能以及高的垂直电离势表明这些团簇具有很高的物理和化学稳定性.最高占据分子轨道电荷密度分析显示,偶数n的C@Al12Hn团簇中,一对H原子倾向于占据相反的位置.变形电荷密度分析表明H原子与主体C@Al12之间的结合表现为共价键的特征.对奇数n的C@Al12Hn都具有1μB的磁矩.
Density functional theory has been employed to investigate the structure and stability of C＠Al12 Hn （ 1 ≤ n ≤ 7） clusters. Hydrogenated C＠Al12 clusters exhibit pronounced stability for even numbers of H atoms. Large HOMO-LUMO gaps, large binding energy and increased ionization potentials imply that these clusters should be physically and chemically stable. The analysis of the charge density of the HOMO plot illustrates that a pair of hydrogen atoms prefer to occupy opposing on-top sites for clusters with an even n number. Studies of deformation charge density plots demonstrate that the bonding characteristic between the H atoms and the C＠Al12 moiety is mainly covalent. The total magnetic moment is 1μB for C＠Al12 Hn with an odd number for n.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2010年第1期234-238,共5页
Acta Physica Sinica
基金
安徽省高等学校青年教师科研资助计划(批准号:2006jq1029zd)
安徽省信息材料与器件重点实验室(安徽大学)开放基金
安徽省自然科学基金(批准号:090414186)资助的课题~~
