First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device

J Mol Model. 2011 Apr;17(4):649-55. doi: 10.1007/s00894-010-0760-2. Epub 2010 Jun 5.

Abstract

To search for a high sensitivity sensor for cysteine, we investigated the adsorption of cysteine on intrinsic and Au-doped graphene sheets using density functional theory calculations. Binding energy is primarily determined by the type of atom which is closer to the adsorbed sheet. Compared with intrinsic graphene, Au-doped graphene system has higher binding energy value and shorter connecting distance, in which strong Au-S, Au-N and Au-O chemical bond interaction play the key role for stability. Furthermore, the density of states results show orbital hybridization between cysteine and Au-doped graphene sheet, but slight hybridization between the cysteine molecule and intrinsic graphene sheet. Large charge transfers exist in Au-doped graphene-cysteine system. The results of DOS and charge transfer calculations suppose that the electronic properties of graphene can be tuned by the adsorption site of cysteine. Therefore, graphene and Au-doped graphene system both possess sensing ability, except that Au-doped graphene is a better sensor for cysteine than intrinsic graphene.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chemistry Techniques, Analytical / instrumentation*
  • Cysteine / chemistry*
  • Cysteine / metabolism*
  • Electric Conductivity
  • Gold / chemistry
  • Graphite / chemistry*
  • Models, Chemical
  • Nanostructures / chemistry*
  • Surface Properties

Substances

  • Gold
  • Graphite
  • Cysteine