Authors: D. Homero Galvan; Sergio Fuentes-Moyado; Juan F. Del R. Estrada-Cruz; Marina G. Shelyapina
Addresses: Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana a Ensenada, C.P. 22860, Ensenada, Baja California, Mexico ' Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana a Ensenada, C.P. 22860, Ensenada, Baja California, Mexico ' Centro de Investigación Científica y de Educación Superior de Ensenada, Posgrado en Física de Materiales, Ensenada, B.C., Mexico ' Department of Nuclear Physics Research Methods, Saint-Petersburg State University, 198504, Ulyanovskaya 3, Petergof, CP 22860, Russia
Abstract: Here we report on the results of our theoretical study of 1H-MoS2 clusters grown on graphene oxide. First, we studied graphene cluster, graphene oxide (1,2) and (1,3) ether-like monolayers with a Stone-Wales defect. Secondly, a 1H-MoS2 nanoparticle was grown over the defect creating a sandwich like structure. For all considered structures energy bands as well as total and partial density of states (DOS) were calculated in order to inquire about their electronic behaviour. It has been found that for graphene oxide (1,2) ether-like with 1H-MoS2cluster located over the defect and either terminating as Mo- or S-edges, it behaves like a semi metal, while for graphene oxide (1,3) ether-like it yields semiconductor behaviour, respectively. Our main concern was the sandwich, in which total and partial DOS indicate a strong hybridisation of bands formed by C p-, S p-, Mo d- especially for graphene oxide (1,3) Mo- or S-edges.
Keywords: dehydrodesulphurisation; tight binding; catalyst; electronic structure calculations; electronic properties; 1H-MoS2 clusters; molybdenum disulphide; graphene oxide; nanoparticles; nanotechnology.
International Journal of Nanotechnology, 2016 Vol.13 No.1/2/3, pp.60 - 72
Available online: 04 Feb 2016 *Full-text access for editors Access for subscribers Purchase this article Comment on this article