Department of Microtechnology and Nanoscience, University of Technology, Göteborg, Sweden.
J Phys Condens Matter. 2011 Apr 6;23(13):135001. doi: 10.1088/0953-8984/23/13/135001. Epub 2011 Mar 14.
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.
采用第一性原理范德华泛函 vdW-DF（Dion 等人，2004 年，《物理评论快报》92 卷 246401）研究了腺嘌呤分子在石墨烯上的吸附。还估算了有序腺嘌呤覆盖层的内聚能。对于单个分子的吸附，我们通过平移和旋转分子来确定最佳结合构型和吸附能。单分子腺嘌呤的吸附能为 711 meV，与类似大小的萘的计算吸附能接近。基于单分子结合构型，我们估算了二维有序覆盖层的内聚能。我们发现有序覆盖层的结合能明显强于单分子吸附。
