Water adsorption on stepped ZnO surfaces from MD simulation

Surface Science

Volumn 604, Issue 9-10, 2010, Pages 741-752

  Raymand, David ^a   van Duin, Adri C T ^b   Spångberg, Daniel ^a   Goddard III, William A ^c   Hermansson, Kersti ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b The Pennsylvania State University   (United States)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Construction and use of effective interatomic interactions; Density functional calculations; Molecular dynamics; Solid gas interfaces; Water; Zinc oxide

Indexed keywords

B3LYP CALCULATIONS; CONSTRUCTION AND USE OF EFFECTIVE INTERATOMIC INTERACTIONS; DATA SETS; DENSITY-FUNCTIONAL CALCULATIONS; FIELD PARAMETERS; HYDROGEN BONDINGS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR WATER; MONOLAYER COVERAGE; QUANTUM MECHANICAL; REFERENCE DATA; SOLID-GAS INTERFACE; SOLID-GAS INTERFACES; STEPPED SURFACES; WATER ADSORPTION; WATER MOLECULE; WATER MONOLAYERS; WATER SYSTEM; ZNO; ZNO SURFACE;

ADSORPTION; ELECTRON ENERGY LEVELS; HYDROGEN BONDS; HYDROXYLATION; LANDFORMS; MOLECULAR DYNAMICS; MONOLAYERS; SOIL CONSERVATION; SULFUR COMPOUNDS; TERNARY SYSTEMS; WATERWORKS; WAVE FUNCTIONS; ZINC; ZINC OXIDE;

PHASE INTERFACES;

EID: 77950521079     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.12.012     Document Type: Article

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