Does water dope carbon nanotubes
作者： Robert A. Bell , Michael C. Payne , Arash A. Mostofi
DOI: 10.1063/1.4898712
关键词: Electrostatics 、 Physisorption 、 Ab initio quantum chemistry methods 、 Charge density 、 Mulliken population analysis 、 Carbon nanotube 、 Computational chemistry 、 Chemistry 、 Dipole 、 Molecule 、 Chemical physics
摘要: We calculate the long-range perturbation to the electronic charge density of carbon nanotubes (CNTs) as a result of the physisorption of a water molecule. We find that the …
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