【摘要】 采用紧束缚势结合遗传算法系统的研究了Ptn(n=2~57)团簇的基态结构特性.结果表明:在铂团簇的生长中除类二十面体结构外,还存在类十五面体和类fcc构型与之竞争.通过讨论团簇的平均束缚能Eb、二阶差分能Δ2E(n)和剩余能ΔE(n),发现铂团簇平均束缚能随原子数目的增加而增大,n为13、22、24、30、38、48和54为其幻数序列.更多还原

【Abstract】 We perform global structural optimizations for platinum clusters Ptn(n=2～57) using a genetic algorithm (GA) coupled with a Tight-binding potential.The results show that there exists structural competition during the icosahedron-like,quindecahedron-like and fcc-like in platinum cluster growing.The average bind-energy Eb,the second difference of energies Δ2E(n) and the excess energy ΔE(n) are utilized to characterize and analyze the structure of Ptn(n=2～57) clusters.Our results show that the bind-energy of Ptn clusters increases with increasing the cluster size.The magic number geometries of Pt clusters contain 13,22,24,30,38,48 and 54 atoms.更多还原