Alumina(0001)/water interface: Structural properties and infrared spectra from first-principles molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 118, Issue 17, 2014, Pages 8944-8951

  Huang, Patrick ^a   Pham, Tuan Anh ^a,b   Galli, Giulia ^c   Schwegler, Eric ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULES; SPECTROSCOPY; STRUCTURAL PROPERTIES;

FIRST-PRINCIPLES MOLECULAR DYNAMICS; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN BONDING INTERACTIONS; INFRARED SPECTRUM; INTERFACIAL WATER MOLECULES; MOLECULAR INTERPRETATION; SUM-FREQUENCY VIBRATIONAL SPECTROSCOPY; SYNCHROTRON X RAYS;

EXPERIMENTS;

EID: 84899877934     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4123002     Document Type: Article

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