A van der Waals density functional study of adenine on graphene: Single-molecular adsorption and overlayer binding
Artikel i vetenskaplig tidskrift, 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.

Författare

Kristian Berland

Chalmers, Teknisk fysik, Elektronikmaterial och system

Svetla Chakarova Käck

Chalmers, Teknisk fysik, Kondenserade materiens teori

VR Cooper

David C. Langreth

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 23 135001-

Styrkeområden

Nanovetenskap och nanoteknik

Livsvetenskaper och teknik

Materialvetenskap

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1088/0953-8984/23/13/135001

Mer information

Skapat

2017-10-08