Scientific Research Publishing

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52096#.VIVDtmfHRK0 Author(s) Osmair Vital de Oliveira , Arlan da Silva Gonçalves * Affiliation(s) Department of Chemistry, Instituto Federal do Espírito Santo, Vila Velha, Brazil . ABSTRACT Quantum chemical calculations were performed to investigate the structural and electronic properties of seven endofullerenes. The interaction energies indicated that all of the chemical species are stable inside the fullerene for each complex. The ionization potential and electron affinity values suggest that the endofullerenes consisting of alkaline earth ions are the most reactive and that the dipole moment decreased according to the follow...

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=50633#.VEcehFfHRK0 Author(s)    Sohail Ahmad 1 , Sugata Mukherjee 2* Affiliation(s) 1 Department of Physics, Faculty of Science, King Khalid University, Abha, Saudi Arabia . 2 S. N. Bose National Centre for Basic Sciences, Kolkata, India . ABSTRACT Electronic structure calculation of bulk and monolayer MoS 2 has been performed using plane wave pseudopotential method based on density functional theory. The indirect band gap in the bulk MoS 2 was found to be 0.9 eV, whereas in the monolayer-MoS 2 the band gap of 1.57 eV was found to be direct one. The calculated physical parameters of monolayer MoS 2 are found to be very c...