Meng, Yan and Wu, Qi and Chen, Lei and Wangmo, Sonam and Gao, Yang and Wang, Zhigang and Zhang, Rui-Qin and Ding, Dajun and Niehaus, Thomas A. and Frauenheim, Thomas (2013) Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments. NANOSCALE, 5 (24). pp. 12178-12184. ISSN 2040-3364, 2040-3372
Full text not available from this repository. (Request a copy)Abstract
To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL-THEORY; BENZENE DIMER; NONCOVALENT INTERACTIONS; ELECTRONIC-PROPERTIES; CATION-BINDING; TIGHT-BINDING; STACKING; ENERGIES; DNA; STABILIZATION; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Apr 2020 12:56 |
| Last Modified: | 28 Apr 2020 12:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/17339 |
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