First-principles study on effects of mechanical deformation on outer surface reactivity of carbon nanotubes

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 41, Issue 4, 2009, Pages 626-630

  Song, Xiaohui ^a   Liu, Sheng ^a,b   Yan, Han ^b   Gan, Zhiyin ^b  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Carbon nanotube; Mechanical deformation; Surface reactivity

Indexed keywords

ADSORPTION; ATOMIC PHYSICS; ATOMS; BENDING (DEFORMATION); CHEMICAL REACTIVITY; CHEMISORPTION; DEFORMATION; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRONIC STRUCTURE; GAS ADSORPTION; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; NANOCOMPOSITES; NANOTUBES; OXYGEN; PROGRAMMING THEORY; SINGLE-WALLED CARBON NANOTUBES (SWCN); SOLID STATE PHYSICS; STRAIN;

A PLANES; ADSORPTION ENERGIES; ADSORPTION SITES; AXIAL STRAINS; BENDING DEFORMATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS; CARBON ATOMS; CARBON NANOTUBE; DENSITY-FUNCTIONAL THEORIES; FIRST-PRINCIPLES APPROACHES; FIRST-PRINCIPLES STUDIES; LINEAR RELATIONS; MECHANICAL DEFORMATION; OUTER SURFACES; OXYGEN ATOMS; PSEUDOPOTENTIAL; PYRAMIDALIZATION ANGLES; SINGLE OXYGEN ATOMS; SINGLE-WALL CARBON NANOTUBES; STRUCTURAL DEFORMATIONS; SURFACE REACTIVITY;

CARBON NANOTUBES;

EID: 60349120183     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2008.11.002     Document Type: Article

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