H-bond features of fully hydroxylated surfaces of crystalline silica polymorphs: A periodic b3lyp study

Journal of Physical Chemistry C

Volumn 113, Issue 41, 2009, Pages 17876-17884

  Musso, Federico ^a,b   Sodupe, Mariona ^a   Corno, Marta ^b   Ugliengo, Piero ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP STUDY; BATHOCHROMIC SHIFT; BOND CONTACT; BOND PATTERNS; BULK STRUCTURE; CRISTOBALITES; CRYSTALLINE SILICA; CRYSTALLOGRAPHIC PLANE; EXPERIMENTAL SPECTRA; FREE SURFACES; GAUSSIAN BASIS SETS; H-BONDS; HYDROXY GROUPS; HYDROXYLATED SURFACES; MOLECULAR ADSORPTION; OH GROUP; PERIODIC BOUNDARY CONDITIONS; POLYCRYSTALLINE; POWDERED SAMPLES; STRETCHING FREQUENCY; STRETCHING REGION; STRUCTURAL RIGIDITY; SURFACE MODELS;

ADSORPTION; DANGLING BONDS; HYDROXYLATION; OXIDE MINERALS; POLYMORPHISM; QUARTZ; SILICA; SILICATE MINERALS; SIMULATORS;

TWO DIMENSIONAL;

EID: 70449589866     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp905325m     Document Type: Article

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