HOMO-LUMO gaps for sub-graphenic and sub-buckytubic species Academic Article uri icon

abstract

  • Many physico-chemical parameters of molecules are determined by or are dependent upon their HOMOLUMO gaps, as has become of special interest for conjugated-carbon nano-structures obtained from graphene and its congeners. Here, we deduce an elegant yet simple upper-bound estimate to the HOMOLUMO gaps for such molecular -networks corresponding to connected subgraphs of graphene. The result elucidates the general situations (involving larger fragments) for which the HOMOLUMO gap is small.

published proceedings

  • PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

author list (cited authors)

  • Klein, D. J., Yang, Y., & Ye, D.

citation count

  • 7

complete list of authors

  • Klein, Douglas J||Yang, Yujun||Ye, Dong

publication date

  • August 2015