Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube

Abstract

An ab-initio calculation of the ground state of a truncated single-walled carbon nanotube was performed. For this calculation, we adopted Density Functional Theory approach which significantly reduced computational requirements through converting the problem of many-electron system with a very large dimensional configuration space into the problem of one electron moving in an effective potential in the three-dimensional real-space. We modeled a truncated signle-walled carbon nanotube by first developing a computer model of graphen and then rolling it into an arm-chair nanotube. Through successful numerical simulation, we obtained a converged ground state of the nanotube.