A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
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DOI：
10.1088/0953-8984/23/13/135001
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发表时间：
2011-04-06
影响因子：
2.7
通讯作者：
Schroder, Elsebeth
中科院分区：
文献类型：
--
作者：
Berland, Kristian;Chakarova-Kack, Svetla D.;Schroder, Elsebeth
用第一原理van der Waals泛函VDW-DF(Dion等人，2004年物理)研究了腺嘌呤分子在石墨烯上的吸附。莱特牧师。92 246401)。还估算了有序腺嘌呤覆盖层的结合能。对于单个分子的吸附，我们通过平移和旋转分子来确定最优的结合构型和吸附能。计算得到腺嘌呤单分子的吸附能为711 meV，与计算的相同大小的萘的吸附能相近。在单分子结合构型的基础上，我们估算了二维有序覆盖层的结合能。我们发现有序覆盖层的结合能比单分子吸附的结合能强得多。
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.