Chemisorption of CNH2 and HCNH on the Ni(111) surface

被引：23

作者：

Yang, H

Whitten, JL

机构：

[1] Department of Chemistry, North Carolina State University, Raleigh

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 251卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00065-6

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：

The chemisorption of CNH2 and HCNH on Ni(111) is studied using an ab initio configuration interaction embedding theory. Both CNH2 and HCNH strongly bind to the Ni(111) surface with HCNH more stable by 31.7 kcal/mol. CNH2 is adsorbed at a bridge site via the C atom. Both C and N atoms in HCNH are involved in bonding to the surface with the C-N bond parallel to the surface. The calculated C-N stretching frequencies and bond lengths are 1335 cm(-1) and 1.32 Angstrom for CNH2 and 1457 cm(-1) and 1.32 Angstrom for HCNH, respectively.

引用

页码：20 / 25

页数：6

共 25 条

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