Geometric and Electronic Structures of Carbon Nanotubes Adsorbed with Flavin Adenine Dinucleotide: A Theoretical Study

Abstract

As an attempt to study large systems involving weak interactions, we simulated the adsorption procedure of the coenzyme flavin adenine dinucleotide (FAD) interacting with semiconducting (10,0) and metallic (5,5) carbon nanotubes (CNTs) using a density functional tight binding method with the inclusion of an empirical dispersion term in total energy. It was found that the flavin and adenine groups of FAD could be attached to the CNT surface through π−π stacking but remain at the physisorption distance. The analysis of density of states shows that when interacting with the (10,0) CNT the FAD contributes more components in the band structure at the Fermi energy level, responsible for the enhancement of the semiconducting CNT electronic mobility.