First-Principles Study of Interaction of Lithium Atoms with (3, 3) Carbon Nanotubes

Shun Fu Xu; Ling Min Li

doi:10.4028/www.scientific.net/AMM.687-691.4311

Paper Titles

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Research on Friction Property of the Ni/ZrO₂ Composite Infiltrated Layer on Cast Steel Surface under High Temperature
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Preparation and Properties of the P-Type Transparent Conductive Oxide CuAlO₂
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Manipulation of Separation Selectivity for Alkali Metals Using Capped Single-Walled Carbon Nanotubes: A Theoretical Study
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First-Principles Study of Interaction of Lithium Atoms with (3, 3) Carbon Nanotubes
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Density Functional Theory Calculations of Atomic Hydrogen Adsorption on (3, 3) Single-Wall Carbon Nanotubes with Vacancy Defects
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Preparation of Modified Silica Sol, the Mechanism Analysis and the Applied Research
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The Properties of CrSiN Coatings of Different Si Content
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Synthesis and Characterization of Li_0.97K_0.03FePO₄/Graphene Composites by Carbonthermal Reduction Method
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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 687-691First-Principles Study of Interaction of Lithium...

First-Principles Study of Interaction of Lithium Atoms with (3, 3) Carbon Nanotubes

Abstract:

In this paper, we have employed first-principles calculations to investigate the adsorption mechanisms of one lithium atom on the sidewalls of 1/2/3 H-adsorbed indefective/defective (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. Our calculations are performed within density functional theory (DFT) under the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE).Our results show that the lithium atoms strongly binds to the H-adsorbed (3, 3) nanotube. Lithium atoms can chemically adsorb on (3, 3) nanotube with the vacancy defect (MVD) without any energy barrier. The lithium adsorption will enhance the electrical conductivity of the nanotube. Further more, the structure of the (3, 3) nanotube with the MVD and hydrogen atoms will become more stable after the three kinds of lithium adsorption.