Concentration effects of carbon oxides on sensing by graphene nanoribbons: Ab initio modeling

Journal of Physical Chemistry C

Volumn 117, Issue 24, 2013, Pages 12815-12825

  Paulla, Kirti K ^a   Farajian, Amir A ^a  

^a Wright State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MODELING; ARMCHAIR GRAPHENE NANORIBBONS; CONCENTRATION EFFECTS; DENSITY FUNCTIONAL THEORIES (DFT); ELECTRONIC STRUCTURE CALCULATIONS; GEOMETRY OPTIMIZATION; GRAPHENE NANORIBBONS; QUANTUM CONDUCTANCE;

BINDING ENERGY; CALCULATIONS; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GAS DETECTORS; GAS SENSING ELECTRODES; GRAPHENE; MOLECULES; NANOSTRUCTURES; PHYSISORPTION;

NANORIBBONS;

EID: 84879447227     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp312711s     Document Type: Article

References (64)

1. Omaye, S. T. Metabolic modulation of carbon monoxide toxicity Toxicology 2002, 180 (2) 139-150
2. Moseley, P. T. Solid state gas sensors Meas. Sci. Technol. 1997, 8, 223-237
3. Capone, S.; Forleo, A.; Francioso, L.; Rella, R.; Siciliano, P.; Spadavecchia, J.; Presicce, D. S. Solid State Gas Sensors: State of the Art and Future Activities J. Optoelectron. Adv. Mater. 2003, 5 (5) 1335-1348
4. Kong, J. Nanotube Molecular Wires as Chemical Sensors Science 2000, 287 (5453) 622-625
5. Collins, P. G.; Bradely, K.; Ishigami, M.; Zettl, A. Extreme Oxygen Sensitivity of Electronic Properties of Carbon Nanotubes Science 2000, 287 (5459) 1801-1804
6. Watson, J. MRS Bull. 1999, 24, special issue on gas sensing.
7. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric field effect in atomically thin carbon films Science 2004, 306 (5696) 666-669
8. Novoselov, K. S.; Jiang, D.; Schedin, F.; Booth, T. J.; Khotkevich, V. V; Morozov, S. V; Geim, a K. Two-dimensional atomic crystals Proc. Natl. Acad. Sci. U.S.A. 2005, 102 (30) 10451-3
9. 2 using epitaxial graphene on 6H-SiC Sens. Actuators, B 2010, 150 (1) 301-307
10. Schedin, F.; Geim, A. K.; Morozov, S. V.; Hill, E. W.; Blake, P.; Katsnelson, M. I.; Novoselov, K. S. Detection of individual gas molecules adsorbed on graphene Nat. Mater. 2007, 6 (9) 652-655
11. Myers, M.; Cooper, J.; Pejcic, B.; Baker, M.; Raguse, B.; Wieczorek, L. Functionalized graphene as an aqueous phase chemiresistor sensing material Sens. Actuators, B 2011, 155 (1) 154-158
12. 2 detection Sens. Actuators, B 2011, 155 (2) 451-455
13. Yoon, H. J.; Jun, D. H.; Yang, J. H.; Zhou, Z.; Yang, S. S.; Cheng, M. M.-C. Carbon dioxide gas sensor using a graphene sheet Sens. Actuators, B 2011, 157 (1) 310-313
14. 2 in Practical Conditions J. Phys. Chem. C 2010, 114 (14) 6610-6613
15. Johnson, J. L.; Behnam, A.; An, Y.; Pearton, S. J.; Ural, A. Experimental study of graphitic nanoribbon films for ammonia sensing J. Appl. Phys. 2011, 109 (12) 124301
16. Huang, B.; Li, Z.; Liu, Z.; Zhou, G.; Hao, S.; Wu, J.; Gu, B.-L.; Duan, W. Adsorption of Gas Molecules on Graphene Nanoribbons and Its Implication for Nanoscale Molecule Sensor J. Phys. Chem. C 2008, 112 (35) 13442-13446
17. Thierfelder, C.; Witte, M.; Blankenburg, S.; Rauls, E.; Schmidt, W. G. Methane adsorption on graphene from first principles including dispersion interaction Surf. Sci. 2011, 605 (7-8) 746-749
18. Liu, Y.; Wilcox, J. CO2 adsorption on carbon models of organic constituents of gas shale and coal Environ. Sci. Technol. 2011, 45 (2) 809-14
19. Moradian, R.; Mohammadi, Y.; Ghobadi, N. Investigation of gas sensing properties of armchair graphene nanoribbons J. Phys.: Condensed Matter 2008, 20 (42) 425211
20. Zhang, Y. H.; Bin Chen, Y.; Zhou, K. G.; Liu, C. H.; Zeng, J.; Zhang, H. L.; Peng, Y. Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study Nanotechnology 2009, 20 (18) 185504
21. Geim, A. K.; Novoselov, K. S. The rise of graphene Nat. Mater. 2007, 6 (3) 183-91
22. Liu, G.; Stillman, W.; Rumyantsev, S.; Shao, Q.; Shur, M.; Balandin, A. A. Low-frequency electronic noise in the double-gate single-layer graphene transistors Appl. Phys. Lett. 2009, 95 (3) 033103
23. Li, X.; Wang, X.; Zhang, L.; Lee, S.; Dai, H. Chemically derived, ultrasmooth graphene nanoribbon semiconductors Science 2008, 319 (5867) 1229-32
24. Wang, Y.; Yeow, J. T. W. A Review of Carbon Nanotubes-Based Gas Sensors J. Sens. 2009, 2009, 1-24
25. Cai, J.; Ruffieux, P.; Jaafar, R.; Bieri, M.; Braun, T.; Blankenburg, S.; Muoth, M.; Seitsonen, A. P.; Saleh, M.; Feng, X.; Müllen, K.; Fasel, R. Atomically precise bottom-up fabrication of graphene nanoribbons Nature 2010, 466 (7305) 470-3
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.;, Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Ö. Farkas; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.;; Fox, D. J. Gaussain 09; Gaussain, Inc.: Wallingford, CT, 2009.
27. Moller, C.; Plesset, M. S. Note on an approximation treatment for many-electron systems Phys. Rev. 1934, 46, 0618-0622
28. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. MP2 energy evaluation by direct methods Chem. Phys. Lett. 1988, 153, 503-506
29. Saebo, S.; Almlof, J. Avoiding the integral storage bottleneck in LCAO calculations of electron correlation Chem. Phys. Lett. 1989, 154, 83-89
30. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Direct MP2 gradient method Chem. Phys. Lett. 1990, 166, 275-280
31. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Semi-direct algorithms for the MP2 energy and gradient Chem. Phys. Lett. 1990, 166, 281-289
32. Heine, T.; Zhechkov, L.; Seifert, G. Hydrogen storage by physisorption on nanostructured graphite plateletsy Phys. Chem. Chem. Phys. 2004, 6 (5) 980-984
33. Farajian, A. A.; Belosludov, R. V.; Mizuseki, H.; Kawazoe, Y. A general-purpose approach for calculating transport in contact-molecule-contact systems: TARABORD implementation and application to a polythiophene-based nanodevice Thin Solid Films 2006, 499 (1-2) 269-274
34. Belosludov, R.; Farajian, A. A.; Mizuseki, H.; Miki, K.; Kawazoe, Y. Electronic and transport properties of bismuth nanolines for applications in molecular electronics Phys. Rev. B 2007, 75 (11) 113411
35. Farajian, A. A.; Belosludov, R. V; Mizuseki, H.; Kawazoe, Y.; Hashizume, T.; Yakobson, B. I. Gate-induced switching and negative differential resistance in a single-molecule transistor: emergence of fixed and shifting states with molecular length J. Chem. Phys. 2007, 127 (2) 024901
36. Sadrzadeh, A.; Farajian, A. A.; Yakobson, B. I. Electron transport of nanotube-based gas sensors: An ab initio study Appl. Phys. Lett. 2008, 92 (2) 022103
37. Farajian, A. A.; Esfarjani, K.; Kawazoe, Y. Nonlinear Coherent Transport Through Doped Nanotube Junctions Phys. Rev. Lett. 1999, 82 (25) 5084-5087
38. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785-789
39. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Results obtained with the correlation-energy density functionals of Becke and Lee, Yang, and Parr Chem. Phys. Lett. 1989, 157, 200-206
40. Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. A New ONIOM Implementation in Gaussian 98. 1. The Calculation of Energies, Gradients and Vibrational Frequencies and Electric Field Derivatives J. Mol. Struct. (THEOCHEM) 1999, 462, 1-21
41. Maseras, F.; Morokuma, K. IMOMM-A new integrated ab-initio plus molecular mechanics geometry optimization scheme of equilibrium structures and transition-states J. Comput. Chem. 1995, 16, 1170-1179
42. Morita, K.; Suzuki, Y.; Sato, S.; Takui, T. Synthetic organic spin chemistry for structurally well-defined open-shell graphene fragments Nat. Chem. 2011, 3, 197-204
43. Ao, Z. M.; Yang, J.; Li, S.; Jiang, Q. Enhancement of CO detection in Al doped graphene Chem. Phys. Lett. 2008, 461 (4-6) 276-279
44. Saffarzadeh, A. Modeling of gas adsorption on graphene nanoribbons J. Appl. Phys. 2010, 107 (11) 114309
45. 2, and NO on graphene: A first-principles study, Phys. Rev. B 2008, 77 (12) 125416
46. Tsetseris, L.; Pantelides, S. T. Adsorbate-induced defect formation and annihilation on graphene and single-walled carbon nanotubes J. Phys. Chem. B 2009, 113 (4) 941-4
47. Cabrera-Sanfelix, P. J. Phys. Chem. A 2009, 113 (2) 493-8
48. 2 Capture: A First-Principles Computational Study J. Phys. Chem. C 2011, 115 (22) 10990-10995
49. 2 by Graphene J. Phys. Chem. C 2008, 112 (40) 15704-15707
50. 2 Interaction with Polycyclic Aromatic Hydrocarbons J. Phys. Chem. C 2011, 115 (19) 9656-9667
51. Son, Y. W.; Cohen, M. L.; Louie, S. G. Energy Gaps in Graphene Nanoribbons Phys. Rev. Lett. 2006, 97 (21) 216803
52. Topsakal, M.; Bagci, V. M. K.; Ciraci, S. Current-voltage (I-V) characteristics of armchair graphene nanoribbons under uniaxial strain Phys. Rev. B 2010, 81 (20) 205437
53. 2, monolayers graphite studied by X-ray diffraction Surf. Sci. 1985, 151, 289-300
54. You, H.; Fain, S. C., Jr. Structure of carbon monoxide monolayers physisorbed on graphite Surf. Sci. 1985, 151, 361-373
55. 60/Au(111) interfaces Appl. Phys. A: Mater. Sci. Process. 2009, 95 (1) 119-124
56. Pieczyrak, B.; Abad, E.; Flores, F.; Ortega, J. Charging energy and barrier height of pentacene on Au(111): a local-orbital hybrid-functional density functional theory approach J. Chem. Phys. 2011, 135 (8) 084702
57. 6/Au(111): interface dipoles, band alignment, charging energy, and van der Waals interaction J. Chem. Phys. 2011, 134 (4) 044701
58. Muenter, J. S. Electric Dipole Moment of Carbon Monoxide J. Mol. Spectrosc. 1975, 55, 490-491
59. Scuseria, G. E.; Miller, M. D.; Jensen, F.; Geertsen, J. The dipole moment of carbon monoxide J. Chem. Phys. 1991, 94 (10) 6660
60. Somorjai, G. A.;; Li, Y. Introduction to surface chemistry and catalysis; Wiley: Hoboken, NJ, 2010; p 315.
61. Zhechkov, L.; Heine, T.; Seifert, G.; Chemie, P.; Dresden, T. U.; Dresden, D. Int. J. Quantum Chem. 2006, 106, 1375-1382
62. x(x = 1 and 2) with Pristine and Defective Graphite (0001) Surfaces J. Phys. Chem. C 2012, 116 (2) 1841-1849
63. Charlier, J.-C.; Blase, X.; Roche, S. Electronic and transport properties of nanotubes Rev. Mod. Phys. 2007, 79 (2) 677-732
64. Mohr, M.; Papagelis, K.; Maultzsch, J.; Thomsen, C. Two-dimensional electronic and vibrational band structure of uniaxially strained graphene from ab initio calculations Phys. Rev. B 2009, 80 (20) 205410