A TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes

Abbas, S, Cui, X, Ringer, S and Stampfl, C 2017, 'A TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes', The Journal of Physical Chemistry A, vol. 121, no. 47, pp. 9058-9063.


Document type: Journal Article
Collection: Journal Articles

Title A TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes
Author(s) Abbas, S
Cui, X
Ringer, S
Stampfl, C
Year 2017
Journal name The Journal of Physical Chemistry A
Volume number 121
Issue number 47
Start page 9058
End page 9063
Total pages 6
Publisher American Chemical Society
Abstract The potential of C60 as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C60 in the gas phase. For the optimal NAB@C60 adsorption configurations, obtained using a dispersion-corrected density functional, we calculate the vis-near-ultraviolet optical response using time-dependent density functional theory. While the isolated C60 and NAB molecules do not exhibit visible optical excitation, we find that C60/NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C60 conjugation can be applied for photodetection of individual NABs.
Subject Condensed Matter Modelling and Density Functional Theory
Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Quantum Chemistry
DOI - identifier 10.1021/acs.jpca.7b07442
Copyright notice © 2017 American Chemical Society
ISSN 1089-5639
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