Theoretical evidence for delocalized inequivalent core holes

被引：1

作者：

Dobrodey, NV ^{[1
]}

Cederbaum, LS

Tarantelli, F

机构：

[1] Univ Heidelberg, D-69120 Heidelberg, Germany

[2] Inst Automat & Control Proc, Vladivostok 690041, Russia

[3] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 47期

关键词：

D O I：

10.1021/jp9816622

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A phenomenon of partial localization of core holes has been discovered. Green's function calculations on a linear NiN2 cluster used as a model of the weak chemisorption N2/Ni(100)c(2 x 2) system show that the N1s core holes in the ionized states of the cluster are not fully localized on the inequivalent nitrogen atoms as has been previously believed. The core holes in some of the states are considerably delocalized. This leads to distinct interference effects in angularly resolved X-ray photoelectron spectra.

引用

页码：9405 / 9409

页数：5

共 20 条

[1] ADSORPTION OF MOLECULAR NITROGEN ON NICKEL .2. COMPARISON OF PHOTOEMISSION FOR N2/NI(100) TO CO/NI(100) AND TO THEORY [J].