A van der Waals density functional study of adenine on graphene: Single-molecular adsorption and overlayer binding
Journal article, 2011

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.

Author

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Svetla Chakarova Käck

Chalmers, Applied Physics, Condensed Matter Theory

VR Cooper

David C. Langreth

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 23 135001-

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Life Science Engineering (2010-2018)

Materials Science

Subject Categories

Condensed Matter Physics

DOI

10.1088/0953-8984/23/13/135001

More information

Created

10/8/2017