Chemical Physics Letters, Vol.597, 148-152, 2014
Impact of the metal substrate on the electronic structure of armchair graphene nanoribbons
Plane-wave DFT methods including semi-empirical dispersion correction are used to study in detail the interaction of different types of armchair graphene nanoribbons with Ag(111) and Au(111) surfaces. It is found that the two substrates show considerable differences in their interaction with the nanoribbons, resulting in notably different doping behavior for Au(111) and Ag(111). The obtained results are compared with the available experimental data. (C) 2014 Elsevier B.V. All rights reserved.