First-principles molecular dynamics simulations of the H 2O/Cu(111) interface

Journal of Molecular Modeling

Volumn 18, Issue 6, 2012, Pages 2433-2442

  Nadler, Roger ^a   Sanz, Javier Fernandez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

Condensed H2O layer; Cu(111); H2O; H2O Cu(111) interface; Molecular dynamics; Monomer adsorption

Indexed keywords

COPPER DERIVATIVE; SOLVENT; WATER;

ADSORPTION KINETICS; ARTICLE; BORN OPPENHEIMER; CALCULATION; CELL SURFACE; COMPUTER NETWORK; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ELECTROCHEMISTRY; GEOMETRY; HYDROGEN BOND; INTERFACE PRESSURE; MOLECULAR DYNAMICS; PARTICLE SIZE; PRIORITY JOURNAL; SURFACE PROPERTY; THEORETICAL STUDY;

ADSORPTION; ALGORITHMS; COPPER; ELECTROCHEMISTRY; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 84864718629     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1260-8     Document Type: Article

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