An ab initio study of atomic hydrogen and oxygen adsorptions on armchair silicon nanotubes

Journal of Computational and Theoretical Nanoscience

Volumn 9, Issue 4, 2012, Pages 495-504

  Chen, Haoliang ^a   Adhikari, Kapil ^a   Ray, Asok K ^a  

^a UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

Author keywords

Ab Initio; Armchair Silicon Nanotube; Atomic Hydrogen and Oxygen Adsorptions; Electronic and Geometric Structures

Indexed keywords

AB INITIO; AB INITIO STUDY; ADSORPTION ENERGIES; ATOMIC HYDROGEN; BASIS SETS; BRIDGE SITES; COHESIVE ENERGIES; FIRST-PRINCIPLES CALCULATION; GEOMETRIC PROPERTIES; GEOMETRIC STRUCTURE; H ADSORPTION; HOMO-LUMO GAPS; HYBRID DENSITY FUNCTIONAL THEORY; OXYGEN ADSORPTION; SILICON NANOTUBES; SYMMETRY CONSTRAINTS;

ADSORPTION; ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; NANOTUBES; OPTIMIZATION; TUBES (COMPONENTS);

OXYGEN;

EID: 84861538804     PISSN: 15461955     EISSN: 15461963     Source Type: Journal    
DOI: 10.1166/jctn.2012.2051     Document Type: Article

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