【摘要】 用局域密度泛函近似下的全势能线性Muffin-Tin轨道组合分子动力学方法对氮化镓小团簇GanNn(n=2～6)的结构和能量进行了计算,并和已有的报道进行了比较.除Ga2N2外,获得了所有上述团簇的新的最稳定结构.最稳定结构中存在着N2单元或N3单元或两者兼有,表明N—N键在GanNn(n=2～6)团簇的形成中起着决定性的作用.同时,对上述团簇的HOMO-LUMO能量间隔进行了计算.HOMO-LUMO能量间隔为1.601～2.667eV,表明上述团簇将显示像半导体一样的性质.更多还原

【Abstract】 The structures and energies of small Ga-nN-n(n=2~6) clusters have been calculated using a full-potential linear-muffin-tin-orbital molecular dynamics method. Comparing with the previous results, we have obtained most stable new structure of these clusters except for Ga-2N-2. The most stable structures show a preference for an N-2 subunit or N-3 subunit or both of them, denoting that N—N bonds play a crucial role in stabilizing the cluster. The HOMO-LUMO energies of these clusters have also calculated. The energy gaps are from 1.601 to 2.667 eV, revealing that these clusters may present semiconductor-like properties.更多还原