Influence of hydrogen bonding on the structure of the (001) corundum-water interface. density functional theory calculations and monte carlo simulations

Langmuir

Volumn 30, Issue 10, 2014, Pages 2722-2728

  Janeček, Jiří ^a,b   Netz, Roland R ^c   Flörsheimer, Mathias ^d   Klenze, Reinhardt ^e   Schimmelpfennig, Bernd ^e   Polly, Robert ^e  

^a Ecole Nationale Superieure de Techniques Avancees   (France)

^b PSL RESEARCH UNIVERSITY   (France)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

^d Hochschule RheinMain   (Germany)

^e KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORUNDUM; HYDROGEN BONDS; MOLECULES; MONTE CARLO METHODS; PHASE INTERFACES; RESPIRATORY MECHANICS;

HYDROGEN BOND DONORS; INTERFACIAL WATER MOLECULES; MACROSCOPIC SYSTEMS; PERIODIC BOUNDARY CONDITIONS; PREFERENTIAL ORIENTATION; SURFACE GEOMETRIES; SURFACE HYDROXYL; SURFACE HYDROXYL GROUPS;

DENSITY FUNCTIONAL THEORY;

EID: 84897534729     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la500149s     Document Type: Article

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