skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation

Abstract

Functionalized carbon nanotubes have great potential for nanoscale sensing applications, yet many aspects of their sensing mechanisms are not understood. Here, two paradigmatic sensor configurations for detection of biologically important molecules are investigated through ab initio calculations: a non-covalently functionalized nanotube for glucose detection and a covalently functionalized nanotube for ethylene detection. Glucose and ethylene control key life processes of humans and plants, respectively, despite of their structural and chemical simplicity. The sensors’ electrical conductance and transmission coefficients are evaluated at the full density-functional theory level via the non-equilibrium Green's function method. We also investigate the effects of the density of the receptors, the band gaps of the nanotubes, the source–drain voltages, and the atomic modification of the receptor on detection sensitivities. A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing. While semiconducting nanotubes exhibit good sensitivities in both cases, the current through metallic nanotubes is only weakly affected by analyte attachment. These quantitative results could guide the design of improved sensors.

Authors:
; ; ;
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States); North Carolina State Univ., Raleigh, NC (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565587
DOE Contract Number:  
FG02-98ER45685
Resource Type:
Journal Article
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 9; Journal Issue: 4; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Science & Technology - Other Topics; Materials Science; Physics

Citation Formats

Li, Yan, Hodak, Miroslav, Lu, Wenchang, and Bernholc, J. Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation. United States: N. p., 2017. Web. doi:10.1039/c6nr07371a.
Li, Yan, Hodak, Miroslav, Lu, Wenchang, & Bernholc, J. Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation. United States. doi:10.1039/c6nr07371a.
Li, Yan, Hodak, Miroslav, Lu, Wenchang, and Bernholc, J. Sun . "Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation". United States. doi:10.1039/c6nr07371a.
@article{osti_1565587,
title = {Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation},
author = {Li, Yan and Hodak, Miroslav and Lu, Wenchang and Bernholc, J.},
abstractNote = {Functionalized carbon nanotubes have great potential for nanoscale sensing applications, yet many aspects of their sensing mechanisms are not understood. Here, two paradigmatic sensor configurations for detection of biologically important molecules are investigated through ab initio calculations: a non-covalently functionalized nanotube for glucose detection and a covalently functionalized nanotube for ethylene detection. Glucose and ethylene control key life processes of humans and plants, respectively, despite of their structural and chemical simplicity. The sensors’ electrical conductance and transmission coefficients are evaluated at the full density-functional theory level via the non-equilibrium Green's function method. We also investigate the effects of the density of the receptors, the band gaps of the nanotubes, the source–drain voltages, and the atomic modification of the receptor on detection sensitivities. A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing. While semiconducting nanotubes exhibit good sensitivities in both cases, the current through metallic nanotubes is only weakly affected by analyte attachment. These quantitative results could guide the design of improved sensors.},
doi = {10.1039/c6nr07371a},
journal = {Nanoscale},
issn = {2040-3364},
number = 4,
volume = 9,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

Systems Biology and New Technologies Enable Predictive and Preventative Medicine
journal, October 2004


Prostate specific antigen: biology, biochemistry and available commercial assays
journal, November 2001

  • Ward, A. M.; Catto, J. W. F.; Hamdy, F. C.
  • Annals of Clinical Biochemistry, Vol. 38, Issue 6
  • DOI: 10.1258/0004563011901055

Automated capillary gas chromatographic system to monitor ethylene emitted from biological materials
journal, February 2000


Simultaneous detection of ammonia, methane and ethylene at 1.63 μm with diode laser photoacoustic spectroscopy
journal, December 2005


Electrochemical Sensing of Ethylene Employing a Thin Ionic-Liquid Layer
journal, August 2011

  • Zevenbergen, Marcel A. G.; Wouters, Daan; Dam, Van-Anh T.
  • Analytical Chemistry, Vol. 83, Issue 16
  • DOI: 10.1021/ac2009756

Scalable, non-invasive glucose sensor based on boronic acid functionalized carbon nanotube transistors
journal, May 2013

  • Lerner, Mitchell B.; Kybert, Nicholas; Mendoza, Ryan
  • Applied Physics Letters, Vol. 102, Issue 18
  • DOI: 10.1063/1.4804438

Selective Detection of Ethylene Gas Using Carbon Nanotube-based Devices: Utility in Determination of Fruit Ripeness
journal, April 2012

  • Esser, Birgit; Schnorr, Jan M.; Swager, Timothy M.
  • Angewandte Chemie International Edition, Vol. 51, Issue 23
  • DOI: 10.1002/anie.201201042

Noncovalent functionalization of carbon nanotubes for highly specific electronic biosensors
journal, April 2003

  • Chen, R. J.; Bangsaruntip, S.; Drouvalakis, K. A.
  • Proceedings of the National Academy of Sciences, Vol. 100, Issue 9, p. 4984-4989
  • DOI: 10.1073/pnas.0837064100

Electrochemical Glucose Sensors and Their Applications in Diabetes Management
journal, July 2008

  • Heller, Adam; Feldman, Ben
  • Chemical Reviews, Vol. 108, Issue 7
  • DOI: 10.1021/cr068069y

Electrochemical Glucose Biosensors
journal, February 2008

  • Wang, Joseph
  • Chemical Reviews, Vol. 108, Issue 2, p. 814-825
  • DOI: 10.1021/cr068123a

Glucose oxidase: an ideal enzyme
journal, January 1992


A sensitive nonenzymatic glucose sensor in alkaline media with a copper nanocluster/multiwall carbon nanotube-modified glassy carbon electrode
journal, April 2007


A highly sensitive nonenzymatic glucose sensor based on CuO nanoparticles-modified carbon nanotube electrode
journal, February 2010


An amperometric non-enzymatic glucose sensor by electrodepositing copper nanocubes onto vertically well-aligned multi-walled carbon nanotube arrays
journal, September 2010

  • Yang, Jiang; Zhang, Wei-De; Gunasekaran, Sundaram
  • Biosensors and Bioelectronics, Vol. 26, Issue 1
  • DOI: 10.1016/j.bios.2010.06.014

Advances in carbon nanotube based electrochemical sensors for bioanalytical applications
journal, March 2011


A Critical Review of Glucose Biosensors Based on Carbon Nanomaterials: Carbon Nanotubes and Graphene
journal, May 2012

  • Zhu, Zhigang; Garcia-Gancedo, Luis; Flewitt, Andrew J.
  • Sensors, Vol. 12, Issue 5
  • DOI: 10.3390/s120505996

Single-Walled Carbon Nanotube-Based Chemiresistive Affinity Biosensors for Small Molecules: Ultrasensitive Glucose Detection
journal, April 2010

  • Cella, Lakshmi N.; Chen, Wilfred; Myung, Nosang V.
  • Journal of the American Chemical Society, Vol. 132, Issue 14
  • DOI: 10.1021/ja100503b

Conductance, I V curves, and negative differential resistance of carbon atomic wires
journal, July 2001


Density-functional method for nonequilibrium electron transport
journal, March 2002

  • Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo
  • Physical Review B, Vol. 65, Issue 16, Article No. 165401
  • DOI: 10.1103/PhysRevB.65.165401

Noncovalent Interaction of Single-Walled Carbon Nanotubes with 1-Pyrenebutanoic Acid Succinimide Ester and Glucoseoxidase
journal, October 2011

  • Karachevtsev, Victor A.; Stepanian, Stepan G.; Glamazda, Alexander Yu.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 43
  • DOI: 10.1021/jp207916d

Real-space multigrid-based approach to large-scale electronic structure calculations
journal, November 1996


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
journal, March 1950

  • Löwdin, Per‐Olov
  • The Journal of Chemical Physics, Vol. 18, Issue 3
  • DOI: 10.1063/1.1747632

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon
journal, November 2005


O ( N ) real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts
journal, December 2001

  • Nardelli, Marco Buongiorno; Fattebert, J. -L.; Bernholc, J.
  • Physical Review B, Vol. 64, Issue 24
  • DOI: 10.1103/PhysRevB.64.245423

Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction
journal, July 1957

  • Landauer, R.
  • IBM Journal of Research and Development, Vol. 1, Issue 3
  • DOI: 10.1147/rd.13.0223

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct IV Response
journal, July 2014

  • Kou, Liangzhi; Frauenheim, Thomas; Chen, Changfeng
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
  • DOI: 10.1021/jz501188k

Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio investigation
journal, May 2016


Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors
journal, October 2015

  • Cui, Shumao; Pu, Haihui; Wells, Spencer A.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9632

Probing glycomics
journal, February 2007

  • Timmer, Mattie SM; Stocker, Bridget L.; Seeberger, Peter H.
  • Current Opinion in Chemical Biology, Vol. 11, Issue 1
  • DOI: 10.1016/j.cbpa.2006.11.040

Identification of the first fluorescent α-amidoboronic acids that change fluorescent properties upon sugar binding
journal, March 2009

  • Jin, Shan; Zhu, Chunyuan; Li, Minyong
  • Bioorganic & Medicinal Chemistry Letters, Vol. 19, Issue 6
  • DOI: 10.1016/j.bmcl.2009.02.011

Overview of Fluorescence Glucose Sensing: A Technology with a Bright Future
journal, November 2012


Hybrids of a Genetically Engineered Antibody and a Carbon Nanotube Transistor for Detection of Prostate Cancer Biomarkers
journal, May 2012

  • Lerner, Mitchell B.; D’Souza, Jimson; Pazina, Tatiana
  • ACS Nano, Vol. 6, Issue 6
  • DOI: 10.1021/nn300819s

Selective sensing of saccharides using simple boronic acids and their aggregates
journal, January 2013

  • Wu, Xin; Li, Zhao; Chen, Xuan-Xuan
  • Chemical Society Reviews, Vol. 42, Issue 20
  • DOI: 10.1039/c3cs60148j

The effects of Group 11 transition metals, including gold, on ethylene binding to the ETR1 receptor and growth of Arabidopsis thaliana
journal, October 2007