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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.
The principle of metal state is proposed. By introducing the free-electron theory of bulk solid, a metal-based group is constructed. Taking palladium clusters as an example, atomic group basis and metal- Principle and state of the metal, ab initio calculations are carried out.The calculation results of various calculation schemes are compared according to the physical properties of the bulk metal such as the electronic configuration, the d-band width, the Fermi level, etc. The results show that: Small clusters can reflect the properties of many large solids.