Density functional theory based analyses of 4d transition metal doped graphene and its interaction with small molecules

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dc.contributor.author Kumar, Jitendra
dc.date.accessioned 2020-08-04T05:51:38Z
dc.date.available 2020-08-04T05:51:38Z
dc.date.issued 2019
dc.identifier.other ROLL NO.10615302
dc.identifier.uri http://gyan.iitg.ernet.in/handle/123456789/1471
dc.description Supervisors: Harshal B. Nemade and Pravat K. Giri en_US
dc.description.abstract Two-dimensional materials are being widely investigated for the development of futuristic electronic devices and creating new opportunities in electronic industries. Graphene having a hexagonal honeycomb planar structure of sp2-hybridized carbon atoms has shown extraordinary electronic, mechanical and thermal properties and is considered as a potential material for use in future electronic devices. Several computational methodologies using first principles methods are providing results close to the experimental observations. Complex quantum mechanical calculations are successful in computing equilibrium in interacting materials, optical spectra, energies, electronic properties, and catalytic properties of atoms, molecules and atomic/molecular systems.This thesis mainly focuses on the research work carried out using density functional theory (DFT) based modelling to analyze electronic properties of graphene doped with 4d-transition metal atoms, interaction of niobium-doped graphene with small molecules, spin transport properties of niobium-doped AGNR, interaction of graphene with niobium and niobium compounds, and graphene-heptahelicene interface. DMoL3 code is employed to investigate single and double vacancy graphene doped with 4d-transition metal atoms and calculate their binding energies, band structures, magnetic properties, the density of states (DOS), atom projected density of states (PDOS), and charge transfer. en_US
dc.language.iso en en_US
dc.relation.ispartofseries TH-2138;
dc.subject NANOTECHNOLOGY en_US
dc.title Density functional theory based analyses of 4d transition metal doped graphene and its interaction with small molecules en_US
dc.type Thesis en_US


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