Structural and Charge Sensitivity of Surface-Enhanced Raman Spectroscopy of Adenine on Silver Surface: A Quantum Chemical Study

The interaction of adenine with silver surfaces has been investigated using density functional method. Two isomers of N9H and N7H were included to model surface species. Considering the complexity of silver surfaces in surface-enhanced Raman spectroscopy, neutral and positive silver clusters were us...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2013-11, Vol.117 (45), p.23730-23737
Main Authors: Huang, Rong, Yang, Hong-Tao, Cui, Li, Wu, De-Yin, Ren, Bin, Tian, Zhong-Qun
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Electron states
Electron, ion, and scanning probe microscopy
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic transport phenomena in thin films and low-dimensional structures
Exact sciences and technology
Methods of electronic structure calculations
Physics
Structure and morphology
thickness
Structure of solids and liquids
crystallography
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
Thin film structure and morphology
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Summary:The interaction of adenine with silver surfaces has been investigated using density functional method. Two isomers of N9H and N7H were included to model surface species. Considering the complexity of silver surfaces in surface-enhanced Raman spectroscopy, neutral and positive silver clusters were used to mimic the substrate. Following the bonding principle, we consider adenine-approached silver clusters in different configurations and their relation to the Raman spectra. For neutral adenine Ag n (n = 4, 7, and 9) complexes, N9H–Ag n complexes are more stable than N7H–Ag n ones. The corresponding Raman spectra strongly depended on the structure of adenine and the adsorption sites. Moreover, we find N7H interacts with one positively charged silver cluster via N3 and N9 at the same time as the most stable surface complex, which can reproduce the experimental surface Raman spectra of adenine well on silver surfaces.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp407615r