Chemisorbed-molecule potential energy surfaces and DIET processes

D. R. Jennison, Ellen 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 (US)
Pages (from-to)22-30
Number of pages9
JournalNuclear Inst. and Methods in Physics Research, B
Volume101
Issue number1-2
DOIs
StatePublished - Jun 3 1995
Externally publishedYes

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Potential energy surfaces
potential energy
Excited states
Molecules
Ammonia
molecules
Local density approximation
Hot carriers
Photoemission
ammonia
Ground state
Ions
excitation
photoelectric emission
gradients
ground state
estimates
approximation
electronics
ions

ASJC Scopus subject areas

  • Instrumentation
  • Nuclear and High Energy Physics

Cite this

Chemisorbed-molecule potential energy surfaces and DIET processes. / Jennison, D. R.; Stechel, Ellen; Burns, A. R.; Li, Y. S.

In: Nuclear Inst. and Methods in Physics Research, B, Vol. 101, No. 1-2, 03.06.1995, p. 22-30.

Research output: Contribution to journalArticle

Jennison, D. R. ; Stechel, Ellen ; Burns, A. R. ; Li, Y. S. / Chemisorbed-molecule potential energy surfaces and DIET processes. In: Nuclear Inst. and Methods in Physics Research, B. 1995 ; Vol. 101, No. 1-2. pp. 22-30.
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