簇-表面类比:钯原子簇的从头算

Science in China. Series B, Chemistry, life sciences & earth sciences Pub Date : 1995-06-15 DOI:10.1360/ZB1995-25-6-573

徐昕, 王南钦, 吕鑫, 陈明旦, 张乾二

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摘要

提出了金属态原则.通过引入大块固体的自由电子理论,构造了金属态基组.以钯原子簇为例,分别采用原子态基组和金属态基组,按基态原则、最低自旋态原则和金属态原则进行了从头算研究.根据大块金属的电子组态、d带宽度、Fermi能级等物理性质,比较了各种计算方案的计算效果.结果表明:利用金属态原则,较小的簇就可以体现不少大块固体的性质.

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簇-表面类比:钯原子簇的从头算

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Science in China. Series B, Chemistry, life sciences & earth sciences

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