Title

Vibrational properties of hydrogen atom adsorbed on Cu(111) and on Ir(111) surfaces

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of Applied Physics

Volume

96

Issue

9

First Page

5020

Last Page

5025

Publication Date

11-1-2004

Abstract

We investigate the quantum mechanical behavior, in particular, the vibrational properties, of H atoms adsorbed on metal surfaces. We carry out density functional theory-based calculations of the relevant potential energy curves (PECs) for the hydrogen on Cu(111) and Ir(111) systems and construct the adiabatic three-dimensional potential energy surfaces (PESs) based on the obtained PECs. The wave functions and the corresponding energies for the hydrogen motion on the PESs are calculated within the framework of the variation method. The results show that the H atom is adsorbed at the threehold hollow site of Cu(111) and it is strongly localized. On the other hand, on the Ir(111), the H atom is adsorbed at the top site and it exhibits delocalized features. Furthermore, our calculated energies for vibrationally excited hydrogen and deuterium adsorbed on Cu(111) and Ir(111) agree well with the corresponding recently observed high-resolution electron energy-loss spectroscopy loss peaks. © 2004 American Institute of Physics.

html

Digitial Object Identifier (DOI)

10.1063/1.1794905

Disciplines

Physics

Keywords

Vibration; Potential energy surfaces; Electron energy loss spectroscopy

Upload File

wf_yes

This document is currently not available here.

Share

COinS