C@Al_(12)团簇吸附H的密度泛函理论研究

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 study of hydrogen adsorption on C@Al_(12) cluster

Density functional theory has been employed to investigate the structure and stability of C @ Al_(12) H, (1 ≤ n≤7) clusters. Hydrogenated C @ Al_(12) 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 iUustrates 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 bending characteristic between the H atoms and the C@ Al_(12) moiety is mainly covalent. The total magnetic moment is 1μ_B for C@Al_(12)H_n with an odd number for n.