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First-Principles St...
First-Principles Study of Adsorption of Halogen Molecules on Graphene-MoS2 Bilayer Hetero-system
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- Lamichhane, S. (author)
- Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
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- Lage, P. (author)
- Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
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- Khatri, G. B. (author)
- Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
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- Pantha, N. (author)
- Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
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- Adhikari, N. P. (author)
- Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
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- Sanyal, Biplab (author)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2016-10-26
- 2016
- English.
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In: 24Th Condensed Matter Days National Conference (Cmdays2016). - : IOP Publishing.
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Abstract
Subject headings
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- We have performed density functional theory based first-principles calculations to study the stability, geometrical structures and electronic properties of pure 3x3 supercell of MoS2, 4x4 supercell of graphene, graphene-MoS2 bilayer hetero-system, F-2, Cl-2, Br-2 and I-2 molecules on hetero-system within the DFT-D-2 level of approximations. The preferable site and adsorption energy of halogen molecules are studied. The most stable geometries are considered to study their electronic band structure, Density of states and magnetic properties with reference to individual 2D components, graphene and MoS2.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- kon (subject category)
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