DFT study of isocyanate chemisorption on Cu(100): Correlation between substrate-adsorbate charge transfer and intermolecular interactions

Surface Science

Volumn 605, Issue 13-14, 2011, Pages 1202-1208

  Belelli, Patricia G ^a   Garda, Graciela R ^a   Ferullo, Ricardo M ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

Adsorption; Copper; Dipole moment; NCO; Work function

Indexed keywords

ADJACENT SITES; CU(1 0 0); DFT STUDY; DIPOLE DIPOLE INTERACTIONS; EXPERIMENTAL OBSERVATION; HOLLOW SITES; INTERMOLECULAR INTERACTIONS; MINIMAL ENERGY; NCO; NCO ADSORPTION; NEGATIVE CHARGE; SLAB MODEL; VACANT SITES;

ADSORPTION; CHARGE TRANSFER; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRIC DIPOLE MOMENTS; ION EXCHANGE; WORK FUNCTION;

COPPER;

EID: 79957859060     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.04.002     Document Type: Article

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