轨道能级差
锗
化学
密度泛函理论
Atom(片上系统)
碎片(计算)
兴奋剂
磁矩
原子物理学
结晶学
分子轨道
电荷(物理)
计算化学
分子物理学
化学物理
分子
凝聚态物理
物理
硅
量子力学
有机化学
计算机科学
嵌入式系统
操作系统
作者
Wenjie Zhao,Yuanxu Wang
标识
DOI:10.1016/j.chemphys.2008.07.006
摘要
Fe-doped germanium clusters have been systematically investigated by using the density-functional approach. It was found that doping of one Fe atom contributes to strengthening the stability of the germanium framework. Maximum peaks of the fragmentation energies, the second-order energy differences, and the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gaps were observed for clusters of sizes n = 9, 11, 13, 14, and 16, implying their relative higher stability than other-sized FeGen clusters. In addition, the strongest stability of FeGe14 might stem from its highest symmetry (Oh). The HOMO–LUMO gaps are obviously reduced when the Fe atom is doped into the Gen clusters. We also found that charge always transfers from iron to germanium atoms in all sized FeGen clusters and the magnetic moment of the Fe atom does not quench when embedded in large-sized Gen (n = 10, 11, 12, and 16) clusters.
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