Chemisorption of isocyanate (NCO) on the Pd(1 0 0) surface at different coverages

Surface Science

Volumn 604, Issue 3-4, 2010, Pages 442-450

  Belelli, Patricia G ^a   Branda, María M ^a   Garda, Graciela R ^a   Ferullo, Ricardo M ^a   Castellani, Norberto J ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

Adsorption; DFT; Dipole moment; Periodic calculations; Work function

Indexed keywords

ADSORBATE-SUBSTRATE INTERACTIONS; ADSORPTION ENERGIES; BRIDGE SITES; DENSITY FUNCTIONAL FORMALISM; DFT; HOLLOW SITES; METAL SURFACES; PERIODIC CALCULATIONS; REPULSIVE INTERACTIONS; SLAB MODEL; STRETCHING MODES;

ADSORPTION; CHARGE TRANSFER; CHEMISORPTION; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; ION EXCHANGE; MONOLAYERS; PALLADIUM; PROBABILITY DENSITY FUNCTION; WORK FUNCTION;

INFRARED SPECTROSCOPY;

EID: 74049118461     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.12.014     Document Type: Article

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