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Savitribai Phule Pune University All Models Are False, Some Are Useful

Technical Report CMS-TR-20190711


Title Ab-initio electronic structure of corrugated graphene and adsorption of water molecule on corrugated graphene
Author/s Nilakantha Tripathy
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India
Bhalchandra S Pujari
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India
Abstract We have model the corrugated graphene by applying strain and breaking the symmetry of pure graphene. In the present study, we are not using any substrate. Electronic properties like bandstructure and density of states are studied for corrugated graphene as well as pure graphene. We have not found any opening in band as reported by A. Rossi etal.. We expect that band gap will open by applying higher strain to the pure graphene. Adsorption of water molecule on corrugated graphene is stuided by taking into account van der waal’s interaction correction. Water molecule prefers the valley region of the corrugated graphene.We have model the corrugated graphene by applying strain and breaking the symmetry of pure graphene. In the present study, we are not using any substrate. Electronic properties like bandstructure and density of states are studied for corrugated graphene as well as pure graphene.
Keywords graphene, DFT, electronic structure
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Citing This Document Nilakantha Tripathy, Bhalchandra S Pujari, Ab-initio electronic structure of corrugated graphene and adsorption of water molecule on corrugated graphene. Technical Report CMS-TR-20190711 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2019); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc.
Contact bspujari@cms.unipune.ac.in
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