A DFT study of Rh clusters on defective SWCNT and graphene

R.E. AMBRUSI; C.R. LUNA; M. SANDOVAL; P. BECHTHOLD; M.E. PRONSATO; A. JUAN

Conferencia; 2nd International Conference on Applied Surface Science; 2017

Elsevier

Transition metal adsorption on carbon nanotubes and on graphene improves hydrogen adsorption and electrical contact, being Rh one possible candidate. In the present work, a study of Rhn (n=1..4) clusters adsorption on SWCNT with a single vacancy (SV) was realized. Rh monomers results on SWCNT and on graphene with and without vacancy defects were compared.First-principles calculations were performed using DFT, implemented in the Vienna Ab initio Simulation Package (VASP) code. Bader method was used for charge distribution calculation. Electronic structure was analyzed by the total density of states (TDOS) and partial density of states (PDOS).