ORBITAL SYMMETRY, REACTIVITY, AND TRANSITION-METAL SURFACE-CHEMISTRY

被引：59

作者：

COHEN, MH ^{[1
]}

GANDUGLIAPIROVANO, MV ^{[1
]}

KUDRNOVSKY, J ^{[1
]}

机构：

[1] CZECHOSLOVAK ACAD SCI, INST PHYS, CS-18040 PRAGUE 8, CZECH REPUBLIC

来源：

PHYSICAL REVIEW LETTERS | 1994年 / 72卷 / 20期

关键词：

D O I：

10.1103/PhysRevLett.72.3222

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The local density of states (DOS), argued here to measure local chemical reactivity, becomes a powerful interpretive tool for surface chemistry when decomposed into components of different orbital symmetry. We compute the symmetry- and layer-resolved DOS for Pd(001) and Rh(001) and use the results to generalize the Harris-Andersson theory of chemisorption, to interpret Feibelman's findings on the interaction of H-2 with the Rh(001) surface, and to interpret the preference of atomic H for the fourfold hollow sites of fcc (001) transition metal surfaces.

引用

页码：3222 / 3225

页数：4