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含杂六角密积结构原子簇Al₁₂M的电子结构

ELECTRONIC STRUCTURES OF DOPED HCP CLUSTERS A1₁₂M

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【Author】 Wu Jl-ANlnstituie of Semiconductors, Academia Sinica, Beijing, 100083; Laboratory for Quantum Optics, Academia Sinica,Shanghai, 201800DAI MING Ni GuO-QUAN ZHOU RU-FANGShanghai Inslilute of Oplict and Fine Mechanics, Academia Sinica, Shanghai, 201800; Laboratory for QuanlumOptics, Academia Sinica, Shanghai; 201800

【机构】中国科学院半导体研究所；中国科学院上海光学精密机械研究所；中国科学院上海光学精密机械研究所北京； 100083 中国科学院量子光学开放研究实验室；上海； 201800；中国科学院量子光学开放研究实验室； 201800；

【摘要】本文用多重散射波（X_α-SW）法对含3d族过渡金属杂质的六角密积（hcp）结构原子簇Al₂M（M为Cr,Mn,Fe,Co和Ni）的电子结构作自洽计算。结果表明,杂质的存在对体系的费密能级附近的电子态有重要的影响。体系的一些重要性质,如电离势并非随杂质原子序的变化作单调变化。更多还原

【Abstract】 Xα-SW SCF calculations have been carried out for hep structure cluster Al12M, where M is one of 3d transition metal impurity atoms Cr, Mn, Fe, Co and Ni. The calculated results indicate that the electronic structures near the Fermi levels are notably influenced by the impuriy atoms. With the variation of impurity atomic numbers the ionization potentials of the systems vary not monotonously.更多还原