Density functional theory study of the hydrogen chemisorption of single-walled carbon nanotubes with carbon ad-dimer defect

Donglai Wang; Caihong Zhao; Guang Xin; Dongyan Hou

doi:10.1016/j.theochem.2010.09.015

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Density functional theory study of the hydrogen chemisorption of single-walled carbon nanotubes with carbon ad-dimer defect

Donglai Wang Caihong Zhao Guang Xin Dongyan Hou

Year: 2010 Journal: Journal of Molecular Structure THEOCHEM Vol: 962 (1-3)Pages: 62-67 Publisher: Elsevier BV

DOI: 10.1016/j.theochem.2010.09.015

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Keywords:

Zigzag Carbon nanotube Chemisorption Materials science Hydrogen Density functional theory Dimer Exothermic reaction Chemical physics Adsorption Computational chemistry Nanotechnology Crystallography Physical chemistry Chemistry Organic chemistry Geometry

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Carbon Nanotubes in Composites

Physical Sciences → Materials Science → Materials Chemistry

Boron and Carbon Nanomaterials Research

Physical Sciences → Materials Science → Materials Chemistry

Hydrogen Storage and Materials

Physical Sciences → Materials Science → Materials Chemistry

Density functional theory study of the hydrogen chemisorption of single-walled carbon nanotubes with carbon ad-dimer defect

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