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Journal of Molecular Modeling

Volumn 19, Issue 6, 2013, Pages 2335-2341

First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes

(2) Chigo Anota, Ernesto a Cocoletzi, Gregorio H a

a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA (Mexico)

Author keywords

Boron nitride nanotubes; DFT theory; Hydroxyl; Solvation; Thiol

Indexed keywords

BORON NITRIDE NANOTUBE; FUNCTIONAL GROUP; HYDROXYL GROUP; THIOL;

ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISPERSION; ENERGY; GEOMETRY; PRIORITY JOURNAL; SEMICONDUCTOR; SOLUBILITY; SOLVATION; VACUUM;

BORON COMPOUNDS; COMPUTER SIMULATION; ELECTRONICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOTUBES;

EID: 84878747511 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-013-1782-3 Document Type: Article

Times cited : (28)

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