【摘要】 采用密度泛函理论的B3LYP方法,获得了BenLi(n=1~12)掺杂团簇的基态结构.同时计算相应的平均结合能、离解能、能量二阶有限差分和能隙.结合最高分子占据轨道的电子密度分析了掺杂团簇的成键特性,并与单一组元的BeN(N=2~13)团簇进行对比.结果表明n=4和9是团簇的幻数;随着尺寸n的增加,BenLi团簇中Be-Li间的相互作用由类共价键过渡到类离子键.更多还原

【Abstract】 Ground-state geometries and stability of Li-doped BenLi(n=1～12) Clusters have been studied by means of density functional theory (DFT) method. Also, binding energy per atom, the second finite difference of total energies, dissociation energy and HOMO-LUMO of corresponding ground-state structures were calculated. The isodensity surface corresponding to the highest occupied state was used to analyze the characteristics of bonding of BenLi(n=1～12) clusters. The results indicate that size n=4 and 9 are magic numbers of the BenLi clusters and the size evolution of the BenLi bonding properties is from covalent bonding-like to ionic bonding-like behavior.更多还原