FIRST PRINCIPLES STUDY OF PHOTOELECTRON-SPECTRA OF CU-N(-) CLUSTERS

被引：63

作者：

MASSOBRIO, C

PASQUARELLO, A

CAR, R

机构：

[1] IN ECUBLENS,INST ROMAND RECH NUMER PHYS MAT,CH-1015 LAUSANNE,SWITZERLAND

[2] UNIV GENEVA,DEPT CONDENSED MATTER PHYS,CH-1211 GENEVA,SWITZERLAND

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 75卷 / 11期

关键词：

D O I：

10.1103/PhysRevLett.75.2104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have determined equilibrium geometries and electronic properties of neutral and anionic Cu-n (n = 2,9) clusters by means of first principles calculations in which s and d electrons are treated on equal footing. We find that the calculated electronic density of states is inadequate to interpret photoelectron spectra of Cu-n(-) clusters. We obtain good agreement between calculated excitation energies and experimental spectra when we include final states effects.

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页码：2104 / 2107

页数：4

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