The structures, relative stability and magnetic properties of pure Gen＋l, neutral cationic and anionic Sn- Gen （n = 1-17） clusters have been investigated by using the first principles density functional theory impl...The structures, relative stability and magnetic properties of pure Gen＋l, neutral cationic and anionic Sn- Gen （n = 1-17） clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Gen＋1 and SnGen（1, ±1） clusters tend to ad- opt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGen clusters when n 〈 12 and occupied a core position for n 〉 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO-LUMO gaps and second-order differences in energy of the pure G%＋1 and SnGen clusters in their ground state are calculated and analyzed. All isomers of neutral SnG% clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μb. The total （DOS） and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.展开更多
文摘The structures, relative stability and magnetic properties of pure Gen＋l, neutral cationic and anionic Sn- Gen （n = 1-17） clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Gen＋1 and SnGen（1, ±1） clusters tend to ad- opt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGen clusters when n 〈 12 and occupied a core position for n 〉 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO-LUMO gaps and second-order differences in energy of the pure G%＋1 and SnGen clusters in their ground state are calculated and analyzed. All isomers of neutral SnG% clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μb. The total （DOS） and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.
