NEGATIVELY CHARGED MU-3-ON SPECIES ON AG(111) - A LCGTO-LDF CLUSTER-ANALYSIS OF HREELS DATA

Authors
NEYMAN KM ROSCH N
Citation
Km. Neyman et N. Rosch, NEGATIVELY CHARGED MU-3-ON SPECIES ON AG(111) - A LCGTO-LDF CLUSTER-ANALYSIS OF HREELS DATA, Surface science, 287, 1993, pp. 64-68
Citations number
23
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
287
Year of publication
1993
Part
A
Pages
64 - 68
Database
ISI
SICI code
0039-6028(1993)287:<64:NCMSOA>2.0.ZU;2-W
Abstract
Low-temperature HREELS data of NO adsorbed on a Ag(111) surface are an alyzed with the help of LCGTO-LDF cluster models. It is shown that the loss peaks observed at 143 and 159 meV are due to stretching vibratio ns of negatively charged nitrosyl species bound upright via the oxygen atom at threefold hollow (mu3) octahedral and tetrahedral sites, resp ectively. Bent structures of the adsorbate are energetically less favo red both for the mu3-ON and for the mu3-NO adsorption complex.