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

Jaime Silva; Bruce F. Milne; Fernando Nogueira

doi:10.1021/acs.jpca.8b03676

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

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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 language	English
Pages (from-to)	5666-5670
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	122
Issue number	25
Early online date	11 Jun 2018
DOIs	https://doi.org/10.1021/acs.jpca.8b03676
Publication status	Published - 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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@article{f660705fe18a4feeaacc043d066bbd8d,

title = "Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism",

abstract = "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.",

author = "Jaime Silva and Milne, {Bruce F.} and Fernando Nogueira",

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 byFunda{\c c}{\~a}o para a Ci{\^e}ncia e a Tecnologia, through the ProjectPEst-OE/QUI/UI0313/2014 and POCI-01-0145-FEDER-007630. JS and BFM thank the Funda{\c c}{\~a}o para a Ci{\^e}ncia e a Tecnologia (project CENTRO-01-0145-FEDER-000014,20172020) forfinancial support. BFM also acknowledges the Donostia International Physics Centre for financial support",

year = "2018",

month = jun,

day = "28",

doi = "10.1021/acs.jpca.8b03676",

language = "English",

volume = "122",

pages = "5666--5670",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "AMER CHEMICAL SOC",

number = "25",

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T1 - Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism

AU - Silva, Jaime

AU - Milne, Bruce F.

AU - Nogueira, Fernando

N1 - 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

PY - 2018/6/28

Y1 - 2018/6/28

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpca.8b03676

DO - 10.1021/acs.jpca.8b03676

M3 - Article

SN - 1089-5639

VL - 122

SP - 5666

EP - 5670

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 25

ER -

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

Abstract

Bibliographical note

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