Theoretical study of chemisorption on niobium clusters: Carbon monoxide and oxygen

Zeitschrift fur Physik D-Atoms Molecules and Clusters

Volumn 40, Issue 1, 1997, Pages 206-209

  Grönbeck, Henrik ^a,b   Rosén, Arne ^a   Andreoni, Wanda ^b  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33744692712     PISSN: 01787683     EISSN: None     Source Type: Journal    
DOI: 10.1007/978-3-642-60854-4_52     Document Type: Article

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40. We calculated the binding energy and the bond distance for CO to be 12.57 eV and 2.14 a.u., respectively. The experimental values [20] are 11.09 eV and 2.13 a.u. This large difference is due to deficiencies of the LDA, and is reduced if gradient corrections are included