MO and DFT approaches to the calculation of X-ray absorption/emission spectra of nitrogen atom adsorbed on Cu(100)

被引：29

作者：

Triguero, L ^{[1
]}

Pettersson, LGM ^{[1
]}

机构：

[1] Univ Stockholm, FYSIKUM, S-11385 Stockholm, Sweden

来源：

SURFACE SCIENCE | 1998年 / 398卷 / 1-2期

关键词：

chemisorption; density functional calculations; electron density; excitation spectra calculations; N/Cu(100); NEXAFS; X-ray emission;

D O I：

10.1016/S0039-6028(98)80012-5

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：

X-ray emission/absorption spectra are calculated for nitrogen chemisorbed on cluster models (up to Cu-61) of the four-fold hollow site in the Cu(100) surface. We employ both Hartree-Fock and gradient corrected density functional (DFT) techniques to compute transition energies and intensities involving the fully relaxed core-hole slate. Large covalent contributions between the N(2p) and Cu(3d) orbitals are found only at the DFT level, giving rise to bonding and antibonding states that are the main characteristics of the experimental spectra. (C) 1998 Elsevier Science B.V.

引用

页码：70 / 83

页数：14

共 65 条

[1] DIRECT, ATOMIC ORBITAL, STATIC EXCHANGE CALCULATIONS OF PHOTOABSORPTION SPECTRA OF LARGE MOLECULES AND CLUSTERS [J].