A DFT study of Rh clusters on defective SWCNT and graphene

AMBRUSI, RUBÉN E.; LUNA, C. ROMINA; SANDOVAL, MARIO G.; BECHTHOLD, P.; PRONSATO, M. ESTELA; JUAN, ALFREDO

Dalian

Conferencia; 2nd International Conference on Applied Surface Science (ICASS 2017); 2017

Applied Surface Science

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