Adsorption Properties of Graphene supported Gold: A DFT Study
Graphene is a tri-coordinated two-dimensional (2D) honeycomb structured lattice of carbon atoms, first synthesized by Andre Geim and Konstantin Novoselov in the year 2004, for which they received the 2010 Nobel Prize in Physics. The bonding is very strong, hence it is highly stable and possesses phenomenal thermal, mechanical, electrical and optical properties. Several experimental groups have successfully produced and isolated stable graphene at room temperature. It has potential applications in the fields of nanophotonics, nanoelectronics, nanocomposites, gas sensors, biosensors, drug delivery, etc. Lately, transition metal atoms deposited on carbon surfaces have attracted considerable interest in various fields. In this study we investigate the adsorption of gold atom on graphene using Density Functional Theory. The graphene sheet was represented by a basis of 24 carbon atoms, distributed in a honeycomb arrangement. All electron scalar relativistic calculations were performed with M06-L functional and LanL2DZ basis set using Gaussian 09W program. The C-Au distance was found to be 2.950 Å, which is very close to previous reported work. Further, NO molecule will be adsorbed on graphene supported Au atom and its gas sensing property will be studied.
