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 Mo n ( n =2-13 ) andMo n C ( n =1-12 ) clusters

结合遗传算法和CALYPSO软件,采用密度泛函理论,对Mon(n=2-13)及MonC(n=1-12)团簇基态的几何结构与电子结构展开详细研究.通过计算其基态结构的平均键长、平均结合能、二阶差分能、分裂能和前线轨道能级,对基态结构的稳定性随总原子数变化的关系展开了研究.计算结果表明,Mon团簇基态结构的稳定性可通过掺杂单个C原子而提高.综合团簇的二阶差分能、分裂能可知,n=6,9时Mon团簇的稳定性较高,n=4,7,10时MonC团簇的稳定性较高.

Combined with the genetic algorithm and CALYPSO software, the geometrical and electronic structures of the ground states of Mo n ( n =2-13 ) and Mo n C ( 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 Mo n clusters 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 Mo n clusters is higher at n =6 and 9, and that of Mo n C clusters is higher at n =4, 7 and 10.