Interaction of H and D with the (001) surfaces of LiF and NaCl

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Calculations are presented for the interactions of H and D atoms with the (001) surfaces of LiF and NaCl. The attractive part of the potential is constructed using a damped-dipole, damped-quadrupole, and the induced-dipole terms. The repulsive part is computed using the effective-medium theory. The potential so constructed has too shallow a well depth. By adjusting c6-, the least-known parameter, by 50 60 %, it is possible to fit most of the experimental bound states of the atom-surface potential within the uncertainty of the experimental data. Similar corrections have been done in the past for other atom alkali-halide systems. The quality of the potential was also checked by comparing computed probabilities of the scattered beam, PT(m,n), with those from atom-beam-scattering experiments, PE(m,n). This potential yields better agreement with experimental data than achieved before.

Original languageEnglish (US)
Pages (from-to)7759-7764
Number of pages6
JournalPhysical Review B
Issue number11
StatePublished - 1988

ASJC Scopus subject areas

  • Condensed Matter Physics


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