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  • Title: A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding.
    Author: Berland K, Chakarova-Käck SD, Cooper VR, Langreth DC, Schröder E.
    Journal: J Phys Condens Matter; 2011 Apr 06; 23(13):135001. PubMed ID: 21403239.
    Abstract:
    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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