Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential

Journal of Physical Chemistry C

Volumn 117, Issue 1, 2013, Pages 258-269

  Kulkarni, Anant D ^a   Truhlar, Donald G ^a   Goverapet Srinivasan, Sriram ^b   Van Duin, Adri C T ^b   Norman, Paul ^a   Schwartzentruber, Thomas E ^a  

^a University of Minnesota   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CCSD; COUPLED CLUSTERS; DEFECTIVE MODELS; DENSITY FUNCTIONALS; ELECTRONIC STRUCTURE THEORY; ENERGY CALCULATION; FUNCTIONALS; GAS-SURFACE INTERACTION; INTERACTION ENERGIES; LARGE-SCALE MOLECULAR DYNAMICS; MINNESOTA; OXIDE GROWTH; OXYGEN INTERACTION; RING STRUCTURES; SI ATOMS; SILICA POLYMORPHS; SILICA SURFACE; SPIN STATE;

ATOMS; BINDING ENERGY; BINDING SITES; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; OXYGEN; SILICA; SILICON; SPIN DYNAMICS; SURFACE DEFECTS;

DENSITY FUNCTIONAL THEORY;

EID: 84872388993     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3086649     Document Type: Article

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