Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism

Jaime Silva* (Corresponding Author), Bruce F. Milne* (Corresponding Author), Fernando Nogueira* (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


First-principles calculations have been used to investigate the potential use of circular dichroism (CD) spectroscopy in single-molecule sensing. Using a real-space implementation of time-dependent density functional theory (TDDFT), several systems involving single-walled carbon nanotubes (SWCNT) and small molecules have been studied to evaluate their CD response. Large induced CD (ICD) effects, differing for each test molecule, were observed in all SWCNT–molecule complexes. As the SWCNT used in this study shows no intrinsic CD response, the ICD spectra are the result of interaction with the small molecules. This finding is general and independent of the (a)chiral nature of the adsorbed molecule. Our results indicate that it is possible to design a system that uses SWCNT for detection of molecules using the change in CD spectrum of the system induced by adsorption of the molecule onto the SWCNT surface.
Original languageEnglish
Pages (from-to)5666-5670
Number of pages5
JournalJournal of Physical Chemistry A
Issue number25
Early online date11 Jun 2018
Publication statusPublished - 28 Jun 2018

Bibliographical note

e thank the Laboratory for Advanced Computing (LCA) ofthe University of Coimbra for the computer time allocated tothis project. The Coimbra Chemistry Centre is supported byFundação para a Ciência e a Tecnologia, through the ProjectPEst-OE/QUI/UI0313/2014 and POCI-01-0145-FEDER-007630. JS and BFM thank the Fundação para a Ciência e a Tecnologia (project CENTRO-01-0145-FEDER-000014,20172020) forfinancial support. BFM also acknowledges the Donostia International Physics Centre for financial support


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