Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the refined MUSIC model framework

Langmuir

Volumn 24, Issue 21, 2008, Pages 12331-12339

  Machesky, Michael L ^a   Předota, Milan ^b,c   Wesolowski, David J ^d   Vlcek, Lukas ^c,e   Cummings, Peter T ^d,e   Rosenqvist, Jörgen ^d   Ridley, Moira K ^f   Kubicki, James D ^g   Bandura, Andrei V ^h   Kumar, Nitin ^g   Sofo, Jorge O ^g  

^a ILLINOIS STATE WATER SURVEY   (United States)

^b UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^c INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

^e VANDERBILT UNIVERSITY   (United States)

^f TEXAS TECH UNIVERSITY   (United States)

^g PENNSYLVANIA STATE UNIVERSITY   (United States)

^h ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BOND INTERACTIONS; BOND STRUCTURES; BONDING INTERACTIONS; BULK CRYSTALS; BULK LIQUIDS; BULK WATERS; CLASSICAL MOLECULAR DYNAMICS; COMPUTATIONAL DATUMS; CRYSTAL FACES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DILUTE SODIUMS; DISSOCIABLE WATERS; EXPERIMENTAL VALUES; HYDROXYL GROUPS; INTENSITY MEASUREMENTS; ISOSTRUCTURAL; MUSIC MODELS; PH VALUES; PROTONATION CONSTANTS; QUANTITATIVE AGREEMENTS; QUANTUM MECHANICALS; RUTILE POWDERS; SECOND-HARMONIC GENERATIONS; SOLVATION STRUCTURES; SPC/E WATERS; SURFACE BONDS; SURFACE OXYGEN GROUPS; SURFACE OXYGENS; X-RAY REFLECTIVITIES;

DENSITY FUNCTIONAL THEORY; DYNAMICS; EXPERIMENTS; FLOW INTERACTIONS; FORECASTING; HARMONIC GENERATION; IONIC STRENGTH; IONIZATION OF LIQUIDS; MOLECULAR DYNAMICS; MOLECULES; NITRATES; NONLINEAR OPTICS; OXIDE MINERALS; OXYGEN; POWDERS; PROBABILITY DENSITY FUNCTION; PROTONATION; QUANTUM CHEMISTRY; REFINING; SINGLE CRYSTALS; SODIUM; SOLVATION; SURFACE STRUCTURE; TIN; TITANIUM OXIDES; VIBRATIONS (MECHANICAL); WAVELET ANALYSIS;

SINGLE CRYSTAL SURFACES;

EID: 56449103999     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la801356m     Document Type: Article

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