Abstract
The adsorption of lithium atoms on carbon nanotubes with double vacancy structural defects (2V-defect) is being studied with first-principle modeling. The structure of defective tubes in ground state is considered, the role of effects related to finite sizes of a model is evaluated. It is demonstrated that the location of a carbon 8-ring formed by 2V-defect above the center is the most preferable for a lithium atom.
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