Adsorption complexes on oxides: Density functional model cluster studies

K. M. Neyman, G. Pacchioni, N. Rösch

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

35 Scopus citations


An overview of recent density functional studies of adsorption complexes formed with oxide and zeolite materials is given. The investigations carried out with the help of the Munich version of the LCGTO-DF program are exemplified by (i) complexes of a CO molecule on regular, defect and impurity sites of a MgO(001) surface, (ii) Brønsted and Lewis centres of zeolites and alumina interacting with CO and N 2 probes, (iii) metal clusters supported on Al 2 O 3 and MgO surfaces, as well as electron-deficient palladium and platinum species in zeolite cavities. A brief account of selected features implemented lately in the LCGTO-DF code is also provided.

Original languageEnglish
Title of host publicationTheoretical and Computational Chemistry
Number of pages51
StatePublished - 1996

Publication series

NameTheoretical and Computational Chemistry
ISSN (Print)1380-7323


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