Global Reactivity of Heterostructure Armchair BC2N-(4,4) Nanotubes: A Density Functional Theory Investigation
Corresponding Author
Asadollah Boshra
Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Boroujerd, Iran
Correspondence to: Asadollah Boshra; e-mail: [email protected].Search for more papers by this authorSamira Bagheri
Nanotechnology and Catalysis Research Centre (NANOCAT), Block 3A, Institute of Postgraduate Studies Building University Malaya, 50603 Kuala Lumpur, Malaysia
Search for more papers by this authorSiamak Jadidi
Department of Physics, Science and Research Branch, Islamic Azad University, Hesarak, Tehran, Iran
Search for more papers by this authorCorresponding Author
Asadollah Boshra
Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Boroujerd, Iran
Correspondence to: Asadollah Boshra; e-mail: [email protected].Search for more papers by this authorSamira Bagheri
Nanotechnology and Catalysis Research Centre (NANOCAT), Block 3A, Institute of Postgraduate Studies Building University Malaya, 50603 Kuala Lumpur, Malaysia
Search for more papers by this authorSiamak Jadidi
Department of Physics, Science and Research Branch, Islamic Azad University, Hesarak, Tehran, Iran
Search for more papers by this authorABSTRACT
Electronic structures of three types of heterostructure armchair BC2N nanotube besides armchair (4,4)CNT and (4,4)BNNT were calculated by the B3LYP method of density functional theory. The reactivities of nanotubes were discussed by means of obtained vertical ionization potentials and electron affinity potentials. The corresponding electrophilicity values are well correlated with those obtained from the HOMO and LUMO energies of the nanotubes. The good linear correlation found between ω(I,A) and ω(H,L) allows to confirm the use of the easily available B3LYP/6-31G(d) HOMO and LUMO energies to obtain reasonable values of the global electrophilicity index of nanotubes at a lower computational cost. © 2013 Wiley Periodicals, Inc. Heteroatom Chem 24:168–173, 2013; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.21078
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