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We have applied extensive ab initio density functional theory coupled with non-equilibrium Green's function (DFT/NEGF) and molecular dynamics simulations to study the details of physical interactions between carbon nanotubes and amino acids in order to understand the underlying mechanisms that contribute to changes in electronic transport of carbon nanotubes in a two-terminal configuration. It was...
We investigate the effect of the choice of the basis set on the results of ab initio (density functional theory/non-equilibrium Green’s function) calculations of the bandgap of semiconducting carbon nanotubes, and near-zero-bias conductance of metallic carbon nanotubes. Both ideal and deformed carbon nanotubes are studied, as well as nanotubes with an adsorbed biomolecule. The results show that the...
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