Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 23, Issue 13, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0953-8984/23/13/135001
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Funding
- Swedish Research Council (VR)
- SNIC
- NSF [DMR-0801343]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0801343] Funding Source: National Science Foundation
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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.
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