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DFT STUDY OF CO AND NO ADSORPTION ON BORON NITRIDE (BN)_{n = 3 - 5} NANOCLUSTERS

EHSAN ZAHEDI

Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran

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ABDOLHAKIM PANGH

Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran

Farhangian University, Ayatollah Khamenei Branch, Gorgan, Iran

Corresponding author.

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, and

HAMED GHORBANPOUR

Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran

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https://doi.org/10.1142/S0218625X15500055Cited by:8 (Source: Crossref)

Abstract

Interaction of CO and NO molecules by different orientations on (BN)_n=3-5 clusters have been studied at the B3LYP/6-311+G* level of theory. Total electronic energies have been corrected for geometrical counterpoise (gCP) and dispersion (D3) energies at the B3LYP/6-31G* level. Formation of a new sigma bond between the gas and (BN)₃ cluster, atom in molecules (AIM) results, density of states spectrums (DOS), molecular electrostatic potential (MEP) surfaces, and visualization of wave function of molecular orbitals in the nearest bonding regions to the Fermi level have confirmed that adsorption of CO by carbon end atom, and NO by nitrogen end atom is covalent in nature, so that the charge transfer is occurred from gas molecule to the cluster.

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References

M. A. Mileev , S. M. Kuzmina and V. I. Parfenyuk , J. Struct. Chem. 47 , 1016 ( 2006 ) . Crossref, Web of Science, Google Scholar
Y. Qu and X. Bian , J. Comput. Chem. 26 , 226 ( 2005 ) . Crossref, Web of Science, Google Scholar
V. Nirmala and P. Kolandaivel , J. Mol. Struct. THEOCHEM 758 , 9 ( 2006 ) . Crossref, Web of Science, Google Scholar
T. Li and P. B. Balbuena , J. Phys. Chem. B 105 , 9943 ( 2001 ) . Crossref, Web of Science, Google Scholar
H.-J. Zhai et al. , J. Am. Chem. Soc. 127 , 12098 ( 2005 ) . Crossref, Web of Science, Google Scholar
A. Prestianni et al. , J. Phys. Chem. B 110 , 12240 ( 2006 ) . Crossref, Web of Science, Google Scholar
P. N. Samanta and K. K. Das , Comput. Theor. Chem. 1020 , 113 ( 2013 ) . Crossref, Web of Science, Google Scholar
T. Tanaka et al. , Appl. Catal. A, Gen. 465 , 296 ( 2013 ) . Crossref, Web of Science, Google Scholar
P. N. Samanta and K. K. Das , Comput. Theor. Chem. 1000 , 42 ( 2012 ) . Crossref, Web of Science, Google Scholar
E. M. Fernandez , P. Ordejon and L. C. Balbas , Chem. Phys. Lett. 408 , 252 ( 2005 ) . Crossref, Web of Science, ADS, Google Scholar
P. N. Samanta and K. K. Das , Chem. Phys. Lett. 577 , 107 ( 2013 ) . Crossref, Web of Science, ADS, Google Scholar
M. A. Gölmen , A. Sümer and A. E. Aksoylu , Surf. Sci. 600 , 4909 ( 2006 ) . Crossref, Web of Science, ADS, Google Scholar
K. Mondal et al. , Chem. Phys. 428 , 75 ( 2014 ) . Crossref, Web of Science, ADS, Google Scholar
X. Kuang , X. Wang and G. Liu , Physica E 44 , 2132 ( 2012 ) . Crossref, ADS, Google Scholar
K. Azizi , S. M. Hashemianzadeh and S. Bahramifar , Curr. Appl. Phys. 11 , 776 ( 2011 ) . Crossref, Web of Science, ADS, Google Scholar
G. Ramos-Sánchez and P. B. Balbuena , J. Electroanal. Chem. 716 , 23 ( 2014 ) . Crossref, Web of Science, Google Scholar
M. Finetti et al. , Comput. Mater. Sci. 65 , 494 ( 2012 ) . Crossref, Web of Science, Google Scholar
L. Guo , Comput. Theor. Chem. 984 , 102 ( 2012 ) . Crossref, Web of Science, Google Scholar
S.-L. Peng et al. , Comput. Theor. Chem. 977 , 62 ( 2011 ) . Crossref, Web of Science, Google Scholar
V. E. Matulis et al. , Comput. Theor. Chem. 963 , 422 ( 2011 ) . Crossref, Web of Science, Google Scholar
L. Padilla-Campos , J. Mol. Struct. THEOCHEM 851 , 15 ( 2008 ) . Crossref, Web of Science, Google Scholar
C. Lacaze-Dufaure et al. , J. Mol. Catal. A, Chem. 341 , 28 ( 2011 ) . Crossref, Web of Science, Google Scholar
A. Fielicke et al. , Surf. Sci. 603 , 1427 ( 2009 ) . Crossref, Web of Science, ADS, Google Scholar
A. Garniera et al. , J. Mol. Catal. A, Chem. 373 , 127 ( 2013 ) . Crossref, Web of Science, Google Scholar
E. Zahedi and A. Seif , Physica E 44 , 179 ( 2011 ) . Crossref, ADS, Google Scholar
J. Beheshtian et al. , Struct. Chem. 23 , 1567 ( 2012 ) . Crossref, Web of Science, Google Scholar
A. R. Juárez, C. S. Hernández, H. H. Cocoletzi and E. C. Anota, to appear in Mex. J. Mat. Sci. Eng . Google Scholar
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, J. T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 2003, 45 from JPC-C . Google Scholar
H. Kruse and S. Grimme , J. Chem. Phys. 136 , 154101 ( 2012 ) . Crossref, Web of Science, ADS, Google Scholar
S. Grimme et al. , J. Chem. Phys. 132 , 154104 ( 2010 ) . Crossref, Web of Science, ADS, Google Scholar
J. G. Brandenburg et al. , J. Phys. Chem. A 117 , 9282 ( 2013 ) . Crossref, Web of Science, Google Scholar
F. Biegler-König and J. Schönbohm, AIM2000, Version 2.0 . Google Scholar
R. F. W. Bader et al. , J. Am. Chem. Soc. 104 , 946 ( 1982 ) . Crossref, Web of Science, Google Scholar
E. D. Glendening, A. E. Reed, J. E. Carpener and F. Weinhold, NBO, Version 3.1 . Google Scholar
M. H. Gordon and J. A. Pople , J. Chem. Phys. 89 , 5777 ( 1988 ) . Crossref, Web of Science, ADS, Google Scholar
M. R. Leach , Lewis Acid/Base Reaction Chemistry , Patterns in Reaction Chemistry ( Meta-Synthesis.com , UK , 1999 ) . Google Scholar
Y.-H. Zhang et al. , Nanotechnology 20 , 1855041 ( 2009 ) . Google Scholar
A. E. Reed and F. Weinhold , J. Chem. Phys. 78 , 4066 ( 1983 ) . Crossref, Web of Science, ADS, Google Scholar
D. Cremer , Modehing of Structure and Properties of Molecules , ed. Z. B. Maksic ( Ellis Horwood , Chichester , 1987 ) . Google Scholar
R. F. W. Bader , Atoms in Molecules: A Quantum Theory ( Oxford University Press , Oxford , 1990 ) . Crossref, Google Scholar
R. F. W. Bader , J. Phys. Chem. A 102 , 7314 ( 1998 ) . Crossref, Web of Science, Google Scholar
E. Zahedi , C. R. Chim. 16 , 189 ( 2013 ) . Crossref, Web of Science, Google Scholar
E. Zahedi and A. Seif , Physica B 406 , 3704 ( 2011 ) . Crossref, Web of Science, ADS, Google Scholar
N. M. O'Boyle , A. L. Tenderholt and K. M. Langner , J. Comput. Chem. 29 , 839 ( 2008 ) . Crossref, Web of Science, Google Scholar