A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding

被引：57

作者：

Berland, Kristian ^{[4
]}

Chakarova-Kack, Svetla D. ^{[1
]}

Cooper, Valentino R. ^{[2
,3
]}

Langreth, David C. ^{[2
]}

Schroder, Elsebeth ^{[4
]}

机构：

[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[3] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[4] Chalmers Univ Technol, Dept Microtechnol & Nanosci, MC2, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 13期

基金：

美国国家科学基金会; 瑞典研究理事会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; STACKING INTERACTIONS; BENZENE;

D O I：

10.1088/0953-8984/23/13/135001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页数：8

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