Band structure and thermodynamic properties of He atoms near a MgO surface

Carey Schwartz, Majid Karimi, Gianfranco Vidali

Research output: Contribution to journalArticle

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Abstract

The energy-band structure and thermodynamic properties of a single He atom adsorbed upon MgO are computed numerically. The bound-state energy eigenvalues, wave functions, and matrix elements were obtained by solving the single-particle Schrödinger equation using the recently developed semi-empirical potential of Karimi and Vidali as input. We find at the center of the Brillouin zone an effective mass enhancement m* m =1.081 that agrees well with the predictions of a perturbation theory. The heat capacity and isosteric heat of adsorption are calculated and compared to the data of Sullivan et al. [Surface Sci. 162 (1985) 461].

Original languageEnglish (US)
JournalSurface Science
Volume216
Issue number1-2
DOIs
StatePublished - Jun 1 1989

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Brillouin zones
Band structure
adatoms
energy bands
eigenvalues
Thermodynamic properties
thermodynamic properties
perturbation theory
specific heat
wave functions
heat
Atoms
adsorption
augmentation
matrices
Wave functions
predictions
Electron energy levels
Specific heat
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Band structure and thermodynamic properties of He atoms near a MgO surface. / Schwartz, Carey; Karimi, Majid; Vidali, Gianfranco.

In: Surface Science, Vol. 216, No. 1-2, 01.06.1989.

Research output: Contribution to journalArticle

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