A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding

Details A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding

2010-09-29

arxiv.org/abs/1009.5793v1

Physics

Condensed Matter

Soft Condensed Matter

5 figures, 2 tables

Scientific paper

The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. 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 similar-sized naphthalene. Based on 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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