DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces

Surface Science

Volumn 621, Issue , 2014, Pages 23-30

  Huang, Xu ^a   Mason, Sara E ^a  

^a University of Iowa   (United States)

Author keywords

Chemisorption; Density functional calculations; Electron density of states; Gas surface interactions

Indexed keywords

ADSORPTION SITE; ANTI-BONDING STATE; CHEMISORPTION ENERGY; CORRECTION METHOD; CORRECTION SCHEMES; GAS-SURFACE INTERACTION; LINEAR RELATIONSHIPS; TRANSITION METAL SURFACES;

DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ERRORS; TRANSITION METALS;

CHEMISORPTION;

EID: 84891752256     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.09.024     Document Type: Article

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