The orbital interaction of adsorbed CO on NiO (0 0 1;1 1 1) surface: A periodic density functional theory study

Applied Surface Science

Volumn 252, Issue 8, 2006, Pages 2673-2683

  Wang, Wenfeng ^b   Li, Junqian ^a   Zhang, Yongfan ^b  

^a FUZHOU UNIVERSITY   (China)

^b FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

Author keywords

DOS analysis; Orbital interaction; Periodic DFT method

Indexed keywords

BONDING; CARBON MONOXIDE; ELECTRONS; MECHANISMS; ORBITAL TRANSFER; PROBABILITY DENSITY FUNCTION; STRUCTURAL ANALYSIS; SURFACE TREATMENT;

ADSORPTION ENERGIES; DOS ANALYSIS; ORBITAL INTERACTION; PERIODIC DFT METHOD;

ADSORPTION;

EID: 31144440629     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2005.03.233     Document Type: Article

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