The combining processes of adsorption on all different sites of surface and open ends of SWCNTs are mainly exothermic and the relaxed geometries are generally less stable. The obtained results reveal that the interaction between NO2 molecule and the open-ended armchair (4, 4) SWCNT is weak and may be considered as chemisorption process.. In the contrary, the interaction between NO2 molecule and the open ended zigzag (5,0) SWCNT is rather strong and can be concluded as a physisorption process. The chemisorption of NO2 molecule has appreciable adsorption energy. This may be attributing to electronic configuration of p electrons on the surface and carbon doped atoms on the open ends of these models of SWCNTs. Thus, the adsorption of NO2 molecule over the surface and on the open ends of the SWCNTs would affect their electronic conductance and mechanical properties, which could serve in the gas sensor signal. It can be concluding that the remarkable charge transfer from SWCNTs to NO2 molecule falls out due to the decrease of the gap of HOMO–LUMO energy.
Keywords: Physisorption, chemisorptions, conductance, energy gap, HOMO – LUMO energy.
S. Ijima, T. Ichihashi, Nature, 1993, 363, 603-608.
A.S. Ghasemi and F. Ashrafi, Research J. App.Sci. Eng Tech., 2012, 4(15), 2523-2528.
F. Ashrafi, A.S. Ghasemi, S.A. Babanejad and M. Rahimof, Research J. App.Sci. Eng Tech., 2010, 2(6), 547-551.
FEREYDOUN ASHRAFI AND ASHRAF SADAT GASEMI, E-Journal of Chemistry, 2012, 9(4), 2134-2140.
Chang, H.; Lee, J. D.; Lee, S. M.; Lee, Y. H., Appl. Phys. Lett., 2001,79, 3863-3865.
Fereydoun Ashrafi, , J. Eng. Research and Applications, 2014, 4 (8, Version 3), 106-109.
M.T. Baei, S. Hashemian, S. Yourdkhani, Superlattices and Microstructures, 2013, 60, 437–442.
Aijki, H. and T. Ando, J. Phys. Soc. Japan, 1993, 62, 1255-1266.
Changwook Kim, Yong Soo Choi, Seung Mi Lee, Joon T. Park, Bongsoo Kim, Young Hee Lee, J. AM. CHEM. SOC. 2002, 124, 9906-991.
S.V. Rotkin, H.E. Ruda, A. Shik, Appl. Phys. Lett., 2003, 83 (8), 1623-1625.
J. W. G. Wildöer, L. C. Venema, A. G. Rinzler, R. E. Smalley, C. Dekker, Nature , 1998, 391, 59-62.
M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery, Comput. chem., 1993, , 1347-1363.
Zabiollah Mahdavifar, Nasibeh Abbasi, Ehsan Shakerzadeh, Elsevier, Sensors and Actuators B, 2013, 185, 512– 522.
A. S. Ghasemi, M. Molla, M. Mostashregh, Inter. J. Chem Tech Research, Acad. J., 2013, 5 (2), 1623-1629.
Y. Jiao, A. Du, Z. Zhu, V. Rudolph, S.C. Smith, J. Mater. Chem. 2010, 20, 10426–10430.
F.A. Bovey, L.W. Jelinski, P.A. Mirau, Nuclear Magnetic Resonance Spectroscopy, 2ed ed., Academic Press, San Diego, 1988.
E. Zurek, J. Autschbach, J. Am. Chem. Soc., 2004, 126, 13079-13088.
S.A. Babanejad, F. Ashrafi, A. Ghasemi, Archives of Appl. Sci. Research, 2010, 2 (5), 438-443.
F. Ashrafi, S.A. Babanegad, A.S. Ghasemi, Research J. Appli. Sci. Engineer. Tech., 2012, 4 (7), 795-801.
Mirzaei, M.; Seif, A.; Hadipour, N.L, Chem. Phys. Lett., 2008, 46, 246-248.
R.S. Mulliken, J. Chem. Phys., 1955, 23, 1833-1840.
N. Saikia, R.C. Deka, Comput. Theor. Chem., 2011, 964, 257-261.
A. Soltani, M. Ramezani Taghartapeh, E. Tazikeh Lemeski, M. Abroudi, H. Mighani, Superlattices and Microstructures, Elsevier, 2013, 58, 178-190.
K. Rezouali, M. Akli Belkhir, JinBo Bai, Science AAAS, 2009, 326, 123-125.
S.K. Rajak, N. Islam, D.C. Ghosh, Nanoscience and Advancing Computational Methods in Chemistry, Research Progress (Editor E.A. Castro), Chapt 9, IGI Global, 2012.
R. Ahmadi, M. Pirahan-Foroush, Annals of Military & Health Sciences Research, 2014, 12 (2), 86-90.
M.J. Frisch et al., Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.