Chemisorbed-molecule potential energy surfaces and DIET processes

D. R. Jennison, E. B. Stechel, A. R. Burns, Y. S. Li

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

We report the use of the local-density approximation, with and without gradient corrections, for the calculation of ground-state potential energy surfaces (PESs) for chemisorbed molecules. We focus on chemisorbed NO and ammonia on Pd(1 1 1) and compare our results with the latest experimental information. We then turn to two aspects of excited-state PESs. First, we compare first-principles calculations of the forces on an ammonia ion as a function of distance from the surface. We find that the image-charge model fails significantly at distances which are the most relevant for dynamics, closer than ∼3 Å, and discuss reasons for the failure. We then summarize a purely electronic adiabatic model of the moleuule-surface bond and use empirical parameters to estimate hot carrier-produced excited states of chemisorbed NO. We find multiple PESs and a novel interpretation of the π* resonance, seen in inverse photoemission.

Original languageEnglish
Pages (from-to)22-30
Number of pages9
JournalNuclear Inst. and Methods in Physics Research, B
Volume101
Issue number1-2
DOIs
Publication statusPublished - Jun 3 1995

ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Instrumentation

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