Ammonia on Ni(1 1 1) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data

Surface Science

Volumn 603, Issue 20, 2009, Pages 3025-3034

  Diawara, Boubakar ^a   Joubert, Laurent ^b   Costa, Dominique ^a   Marcus, Philippe ^a   Adamo, Carlo ^b  

^a CNRS   (France)

^b PSL RESEARCH UNIVERSITY   (France)

Author keywords

Adsorption; Ammonia; Bonding; First principle; IR; Multilayer; Ni(1 1 1); XPS

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION REACTION; ADSORPTION SITE; AMMONIA MOLECULES; ATOP SITES; BASIS FUNCTIONS; CHEMICAL INTERACTIONS; CLUSTER MODELS; CORE LEVEL SHIFTS; CORE LEVELS; DFT CALCULATION; EQUILIBRIUM DISTANCES; EXPERIMENTAL VALUES; FIRST PRINCIPLE; FIRST-PRINCIPLES; GASPHASE; H-BOND NETWORK; H-BONDS; INTERMOLECULAR HYDROGEN BONDS; IR; MULTIPLE LAYERS; NI(1 1 1); NITROGEN ATOM; PERIODIC BOUNDARY CONDITIONS; PLANE WAVE; RELATIVE STABILITIES; SATURATION COVERAGE; TOPOLOGICAL ANALYSIS; VIBRATIONAL FREQUENCIES; XPS; XPS DATA;

AMMONIA; HYDROGEN; HYDROGEN BONDS; MOLECULES; MULTILAYERS; NICKEL; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; SURFACE STRUCTURE; X RAY PHOTOELECTRON SPECTROSCOPY;

GAS ADSORPTION;

EID: 70349514798     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.08.001     Document Type: Article

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