An investigation into the interactions between self-assembled adenine molecules and a Au(111) surface

Kelly, Ross E. A. and Xu, Wei and Lukas, Maya and Otero, Roberto and Mura, Manuela and Lee, Young-Joo and Laegsgaard, Erik and Stensgaard, Ivan and Kantorovich, Lev N. and Besenbacher, Flemming (2008) An investigation into the interactions between self-assembled adenine molecules and a Au(111) surface. Small, 4 (9). pp. 1494-1500. ISSN 1613-6810

Full content URL: http://onlinelibrary.wiley.com/doi/10.1002/smll.20...

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Abstract

Two molecular phases of the DNA base adenine (A) on a Au(111) surface are observed by using STM under ultrahigh-vacuum conditions. One of these phases is reported for the first time. A systematic approach that considers all possible gas-phase two-dimensional arrangements of A molecules connected by double hydrogen bonds with each other and subsequent ab initio DFT calculations are used to characterize and identify the two phases. The influence of the gold surface on the structure of A assemblies is also discussed. DFT is found to predict a smooth corrugation potential of the gold surface that will enable A molecules to move freely across the surface at room temperature. This conclusion remains unchanged if van der Waals interaction between A and gold is also approximately taken into account. DFT calculations of the A pairs on the Au(111) surface show its negligible effect on the hydrogen bonding between the molecules. These results justify the gas-phase analysis of possible assemblies on flat metal surfaces. Nevertheless, the fact that it is not the most stable gas-phase monolayer that is actually observed on the gold surface indicates that the surface still plays a subtle role, which needs to be property addressed.

Keywords:SCANNING-TUNNELING-MICROSCOPY; DENSITY-FUNCTIONAL THEORY; DNA-BASE MOLECULES; HOMOPAIRING POSSIBILITIES; CU(111) SURFACES; LIQUID/SOLID INTERFACE; LOW-TEMPERATURE; MONOLAYERS; GUANINE; ACID
Subjects:F Physical Sciences > F300 Physics
F Physical Sciences > F343 Computational Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:16709
Deposited On:17 Feb 2015 14:44

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