Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes

Journal of Physical Chemistry A

Volumn 117, Issue 13, 2013, Pages 2854-2861

  Paura, Edson Nunes Costa ^a   Da Cunha, Wiliam F ^a   De Oliveira Neto, Pedro H ^a   E Silva, Geraldo M ^a   Martins, Joao B L ^a   Gargano, Ricardo ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBING MOLECULES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISCRETE VARIABLE REPRESENTATION; POINT OF VIEWS; POTENTIAL ENERGY CURVES; SINGLE-WALLED CARBON NANOTUBE (SWNTS); SPECTROSCOPIC CONSTANTS; VIBRATIONAL PROPERTIES;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULES; NANOTUBES; SINGLE-WALLED CARBON NANOTUBES (SWCN); STEREOCHEMISTRY;

CARBON DIOXIDE;

EID: 84875818471     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312622s     Document Type: Article

References (27)

1. 2 Sources Aquat. Bot. 1985, 22, 107
2. Charles, E.; Murphy, Jr. Carbon Dioxide Exchange and Growth of a Pine Plantation For. Ecol. Manage. 1985, 11, 203
3. Chaudhuri, U. N.; Burnett, R. B.; Kirkham, M. B.; Kanemasu, E. T. Effect of Carbon Dioxide on Sorghum Yield, Root Growth, and Water Use Agric. For. Meteorol. 1986, 37, 109
4. Mantripragada, H. C.; Rubin, E. S. Techno-economic Evaluation of Coal-to-Liquids (CTL) Plants With Carbon Capture and Sequestration Energy Policy 2011, 39, 2808
5. 2 Greenhouse Gases and Climate Change Nature 2011, 476, 43
6. Hopkins, F. E.; Turner, S. M.; Nightingale, P. D.; Steinke, M.; Bakker, D.; Liss, P. S. Ocean Acidification and Marine Trace Gas Emissions Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 760
7. Ebbesen, T. W. Carbon Nanotubes: Preparation and Properties; CRC: Boca Raton, FL, 1997.
8. Saito, R.; Dresselhaus, G.; Dresselhaus, M. S. Physical Properties of Carbon Nanotubes; Imperial College Press: London, 2003.
9. Carbon Nanotubes: Applications on Electron Devices; Marulanda, J. M., Ed.; InTech: Rijeka, Croatia, 2011.
10. Hierold, C. Carbon Nanotube Devices: Properties, Modeling, Integration and Applications; Wiley-VCH: Weinheim, Germany, 2008.
11. Zhao, J.; Buldum, A.; Han, J.; Lu, J. P. Gas Molecule Adsorption in Carbon Nanotubes and Nanotube Bundles Nanotechnology 2002, 13, 195
12. 2 Adsorption in Single-Walled Carbon Nanotubes Chem. Phys. Lett. 2003, 376, 761
13. Garcia-Lastra, J. M.; Mowbray, D. J.; Thygesen, K. S.; Rubio, A.; Jacobsen, K. W. Modeling Nanoscale Gas Sensors Under Realistic Conditions: Computational Screening of Metal-Doped Carbon Nanotubes Phys. Rev. B 2010, 81, 245429/1
14. 2 in Single-Walled Carbon Nanotubes Synthesized by the HiPco Process J. Phys. Chem. B 2004, 108, 6170
15. 2 Complexes J. Am. Chem. Soc. 1997, 119, 4549
16. 2 Activation on Cobalt Surfaces Chem. Phys. Lett. 2008, 454, 262
17. n Inorg. Chem. 1992, 31, 4712
18. 2 Complexes of Iron and Rhenium J. Am. Chem. Soc. 1992, 114, 9716
19. Accelrys Software Inc. Discovery Studio Modeling Environment, Release 3.5; Accelrys Software Inc.: San Diego, CA, 2012.
20. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B 1992, 45, 13244
21. Murrel, J. N.; Carter, S.; Farantos, S. C.; Huxley, P.; Varandas, A. J. C. Molecular Potential Energy Functions; Wiley: Chinchester, U.K., 1984.
22. Powell, M. J. D. An Efficient Method for Finding the Minimum of a Function of Several Variables Without Calculating Derivatives Comput. J. 1964, 2, 155
23. Neto, J. J. S.; Costa, L. S. Numerical Generation of Optimized Discrete Variable Representations Braz. J. Phys. 1998, 111, 28
24. Vila, H. V. R.; Leal, L. A.; Ribeiro, L. A.; Martins, J. B. L.; E Silva, G. M.; Gargano, R. Spectroscopic Properties of the Molecular Ion in the 8kπ, 9kσ, 9lπ, 9lσ and 10oσ Electronic States J. Mol. Spectrosc. 2012, 273, 26
25. Vidali, G.; Ihm, G.; Kim, H. Y.; Cole, M. W. Potentials of Physical Adsorption Surf. Sci. Rep. 1991, 12, 181
26. Sakaki, S.; Kitaura, K.; Morokuma, K. Structure and Coordinate Bonding Nature of Nickel(0) and Copper(I) Carbon Dioxide Complexes. An ab initio Molecular Orbital Study Inorg. Chem. 1982, 21, 160
27. Freund, H. J.; Roberts, M. W. Surface Chemistry of Carbon Dioxide Surf. Sci. Rep. 1996, 25, 225