Science and Technology Production
International Conference on Applied Surface Science (ICASS) - A DFT study of Rh clusters on defective SWCNT and graphene
Congress
Authorship:
R.E. Ambrusi ; C.R. Luna ; SANDOVAL, MARIO GERMAN ; P. Bechthold ; M.E. Pronsato ; A. JuanDate:
2017Publishing House and Editing Place:
International Conference on Applied Surface Science (ICASS)Summary *
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). Information provided by the agent in SIGEVAKey Words
CARBON NANOTUBESDFTVACANCIESGRAPHENECLUSTERS