Table of Contents
Physics Research International
Volume 2014 (2014), Article ID 872381, 7 pages
http://dx.doi.org/10.1155/2014/872381
Research Article

Electronic Transport Properties of Doped C28 Fullerene

Department of Physics, Panjab University, Chandigarh 160014, India

Received 21 August 2014; Revised 19 October 2014; Accepted 11 November 2014; Published 26 November 2014

Academic Editor: Yuan Ping Feng

Copyright © 2014 Akshu Pahuja and Sunita Srivastava. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Endohedral doping of small fullerenes like C28 affects their electronic structure and increases their stability. The transport properties of Li@C28 sandwiched between two gold surfaces have been calculated using first-principles density functional theory and nonequilibrium Green’s function formalism. The transmission curves, IV characteristics, and molecular projected self-consistent Hamiltonian eigenstates of both pristine and doped molecule are computed. The current across the junction is found to decrease upon Li encapsulation, which can be attributed to change in alignment of molecular energy levels with bias voltage.