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A van der Waals den...
A van der Waals density functional study of adenine on graphene: Single-molecular adsorption and overlayer binding
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- Berland, Kristian, 1983 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Chakarova Käck, Svetla, 1977 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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Cooper, VR (author)
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Langreth, David C. (author)
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- Schröder, Elsebeth, 1966 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2011-03-14
- 2011
- English.
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In: Journal of Physics Condensed Matter. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 23, s. 135001-
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Abstract
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- The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401). The cohesive energy of an ordered adenine overlayer is also estimated. For the adsorption of a single molecule, we determine the optimal binding configuration and adsorption energy by translating and rotating the molecule. The adsorption energy for a single molecule of adenine is found to be 711 meV, which is close to the calculated adsorption energy of the similarly sized naphthalene. On the basis of the single-molecular binding configuration, we estimate the cohesive energy of a two-dimensional ordered overlayer. We find a significantly stronger binding energy for the ordered overlayer than for single-molecule adsorption.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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