Electronic properties of functionalized (5,5) beryllium oxide nanotubes

Journal of Molecular Graphics and Modelling

Volumn 42, Issue , 2013, Pages 115-119

  Chigo Anota, Ernesto ^a   Cocoletzi, Gregorio Hernández ^a  

^a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA   (Mexico)

Author keywords

Beryllium oxide nanotubes; DFT theory; Hydroxyl; Point defects; Work function

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); DFT THEORY; EXCHANGE CORRELATION ENERGY; GENERALIZED GRADIENT APPROXIMATIONS; HYDROXYL; NANOTUBE FUNCTIONALIZATION; SEMICONDUCTOR BEHAVIOR; STRUCTURAL AND ELECTRONIC PROPERTIES;

BERYLLIA; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; FUNCTIONAL GROUPS; HYDROGEN BONDS; POINT DEFECTS; SURFACES; WORK FUNCTION;

NANOTUBES;

BERYLLIUM; BERYLLIUM OXIDE; FUNCTIONAL GROUP; HYDROXYL GROUP; NANOTUBE; UNCLASSIFIED DRUG;

ADSORPTION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ELECTRONICS INDUSTRY; FIELD EMISSION; HYDROGEN BOND; POLARIZATION; PRIORITY JOURNAL; SEMICONDUCTOR; SIMULATION; SOLVATION;

BERYLLIUM; COMPUTER SIMULATION; HYDROXYL RADICAL; METAL NANOPARTICLES; MODELS, CHEMICAL; MODELS, MOLECULAR; NANOTECHNOLOGY; NANOTUBES; SEMICONDUCTORS; SURFACE PROPERTIES;

EID: 84877062273     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.03.007     Document Type: Article

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