A density functional theory study of the adsorption of uracil on the Au(100) surface

作者：Irrera Simona^*; de Leeuw Nora H

来源：Proceedings of the Royal Society A-Mathematical Physical and Engineering Sciences, 2011, 467(2131): 1959-1969.

DOI：10.1098/rspa.2010.0657

• uracil
• gold
• supramolecular chemistry
• density functional theory
• computational

We have used plane-wave density functional theory methods to explore the adsorption modes and configurations of uracil molecules on a gold surface to gain insight into the rational design of surface functionalization. We have investigated at the molecular level, the interactions of the RNA pyrimidine base uracil molecule isolated on the single crystal (100) surface of the gold substrate to determine the structure of uracil and orientation. Our calculations have shown that the most stable adsorbate structure is the enol tautomer of uracil, which adsorbs flat onto the gold surface through one of its carbonyl atoms. This configuration, which is compatible with previous experimental findings, is thermodynamically preferred over the adsorbed keto structure by approximately 0.23 eV (22.2 kJ mol(-1)).

• 出版日期2011-7-8