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Seminar on "Simulations of Nano-Materials: from Nanoelectronics to Environment Friendly Technologies" 
Thursday, 23 August 2012,  3:00 -  4:30
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First-principles methods of simulation, based on density functional theory (DFT), provide access to detailed atomistic information of a molecule and material, and allow prediction of their properties with no or minimal experimental input. In this talk, a brief introduction of first-principles calculations will be presented and then I will illustrate it with my recent work on application of graphene and graphene based nanostructures in electronics, energy storage and water purification. Graphene and hexagonal boron nitride monolayers (h-BN) are considered very important 2-dimensional materials for fundamental physics and their applications in next-generation electronics. We use first-principles DFT based simulations to study the alloy of BN and graphene- B2N2C4— in various configurations.


BxCyNz samples can be easily synthesized from ordinary inexpensive starting materials viz. boric acid, activated charcoal and urea. We have explored the adsorption of CO2, CH4, and other gases on graphene and 2-dimensional BCN. They serve as good candidates for COcapture technology whuch is very important for checking global warming. Our study reveals that graphene can also be used as an effective absorbent of pesticides and hence opens a new avenue of materials for water purification.

Location Conference Hall, C-MMACS New Bldg.
Contact Krishna Mohan
Speaker: Abhishek Kumar Mishra, Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore


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