期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 8, 页码 3949-3957出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp3094353
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资金
- UK's national high-performance computing service, through EPSRC's High End Computing Programme [EP/F067496]
- Newton International Fellowship
- Newton International Alumni Schemes of the UK Royal Society
- Engineering and Physical Sciences Research Council [EP/F067496/1, EP/C51744X/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
We have used density functional theory calculations, including a correction for the dispersive forces (DFT-D), to investigate the formation of a monolayer superstructure of uracil molecules adsorbed on the Au(100) surface. Our calculations provide insight into the interplay between lateral adsorbate adsorbate and vertical adsorbate substrate interactions, where we found that uracil adsorption to the surface is strongly dependent on the lateral interactions, particularly hydrogen bonding, although the first adsorbed molecule, before the formation of a uracil network, is covalently bonded to the surface. The self-assembly of the uracil network on the surface is mediated by proton transfer, and the ensuing charge separation stabilizes the geometry. Dispersive forces also play a role, and in particular, the introduction of a correction leads to flatter geometries with molecules lying parallel to the surface, thereby enhancing pi-pi stacking and hydrogen-bonding.
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