NDLI: Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments

Content Provider	Royal Society of Chemistry (RSC)
Author	Wu, Qi Wangmo, Sonam Wang, Zhigang Niehaus, Thomas A. Chen, Lei Gao, Yang Frauenheim, Thomas Meng, Yan Ding, Dajun Zhang, Rui-Qin
Copyright Year	2013
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.
Starting Page	12178
Ending Page	12184
Page Count	7
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	5
Issue Number	24
Journal	Nanoscale
DOI	10.1039/c3nr02933f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Hydrocarbon Cyclohexene 1,4-Cyclohexadiene Ultraviolet London dispersion force 1,3-Cyclohexadiene List of life sciences Adsorption Graphene Benzene Aryne Cyclohexane Base pair
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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