Theoretical study of oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules

Journal of Molecular Modeling

Volumn 20, Issue 4, 2014, Pages

  Feng, Jing Wen ^a   Zhao, Jing Xiang ^a  

^a HARBIN NORMAL UNIVERSITY   (China)

Author keywords

DFT; H BN sheet; Oxidation

Indexed keywords

BORON DERIVATIVE; BORON NITRIDE NANOTUBE; CARBON; GROUPS WITH NITROGEN-NITROGEN BONDS; HEXAGONAL BORON NITRIDE SHEET; OXYGEN; UNCLASSIFIED DRUG; BORON NITRIDE;

ADSORPTION; AIR; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; MAGNETISM; MOLECULE; OXIDATION; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; THEORETICAL STUDY; CHEMISTRY; OXIDATION REDUCTION REACTION; THEORETICAL MODEL;

ADSORPTION; BORON COMPOUNDS; MODELS, MOLECULAR; MODELS, THEORETICAL; OXIDATION-REDUCTION; OXYGEN;

EID: 84898787550     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2197-5     Document Type: Article

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