Substrate modification in vibrational shifts induced by 13C isotopic substitutions in adsorbed ethoxy determined by infrared spectroscopy and ab initio calculations:: Cu(100) and W(110)

被引：6

作者：

Asmundsson, R ^{[1
]}

Uvdal, P ^{[1
]}

机构：

[1] Univ Lund, Dept Chem, S-22100 Lund, Sweden

来源：

SURFACE SCIENCE | 1999年 / 442卷 / 02期

关键词：

ab initio quantum chemical methods and calculations; alcohols; copper; low index single crystal surfaces; reflection spectroscopy; vibrations of adsorbed molecules;

D O I：

10.1016/S0039-6028(99)00976-0

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：

Vibrational shifts in ethoxy (CH3CH2O-) adsorbed on Cu(100) induced by three different C-13 isotopic substitutions are compared with previous experimental results for W(110) and ab initio calculations. In the calculations the metal surfaces were represented by a single molybdenum atom. It is demonstrated that even such a simple model is a significant improvement on the free ethanol molecule when determining vibrational shifts for the Cu(100) surface. The accuracy of the calculated vibrational C-13 shifts can be used as a powerful assignment tool in surface molecular spectroscopy of adsorbates on different metal surfaces. The implications of our results for adsorbate site symmetries are also discussed. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：L1013 / L1018

页数：6

共 17 条

[1] INELASTIC ELECTRON-SCATTERING FROM SURFACE VIBRATIONAL-MODES OF ADSORBATE-COVERED CU(100) [J].