Electronic properties of a zinc oxide nanotube under uniaxial tensile strain: A density functional theory study

Journal of Nanoparticle Research

Volumn 13, Issue 10, 2011, Pages 4947-4956

  Ju, Shin Pon ^a   Weng, Meng Hsiung ^a   Lee, Chia Hung ^a  

^a NATIONAL SUN YAT SEN UNIVERSITY   (Taiwan)

Author keywords

DFT; Electronic properties; HOMO; LUMO; Mechanical properties; Modeling and simulation; Zincoxide nanotubes

Indexed keywords

A-DENSITY; AXIAL STRAIN; BOND ANGLE; BOND-ORDER ANALYSIS; BONDING STRENGTH; DECREASE LINEARLY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; HOMO; IONIC BONDS; LUMO; MECHANICAL BEHAVIOR; MECHANICAL DEFORMATION; MODELING AND SIMULATION; MOLECULAR ORBITAL GAP; PARTIAL DENSITIES; SILICON CARBIDE NANOTUBES; SINGLE-WALLED NANOTUBE; TENSION STRAIN; UNIAXIAL TENSILE STRAIN; UNOCCUPIED STATE; ZN ATOMS;

BUCKLING; CARBON NANOTUBES; COMPUTER SIMULATION; DEFORMATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; MECHANICAL PROPERTIES; MOLECULAR MODELING; MOLECULAR ORBITALS; SILICON CARBIDE; ZINC; ZINC OXIDE;

TENSILE STRAIN;

CARBON NANOTUBE; NANOTUBE; SILICON CARBIDE; ZINC OXIDE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COVALENT BOND; DENSITY FUNCTIONAL THEORY; MATERIALS TESTING; PRIORITY JOURNAL; TENSILE STRENGTH;

EID: 80955144447     PISSN: 13880764     EISSN: 1572896X     Source Type: Journal    
DOI: 10.1007/s11051-011-0474-0     Document Type: Article

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