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http://dx.doi.org/10.5012/jkcs.2011.55.1.007

The Effect of Exchange and Correlation on Properties of Carbon Nanotube Structure: A DFT study  

Bakhshi, K. (Science and Research Branch, Islamic Azad University)
Mollaamin, F. (Department of Chemistry, Qom Branch, Islamic Azad University)
Monajjemi, M. (Department of Chemistry, Science and Research Branch, Islamic Azad University)
Publication Information
Journal of the Korean Chemical Society / v.55, no.1, 2011 , pp. 7-13 More about this Journal
Abstract
As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.
Keywords
Density Functional Theory; Carbon nanotube; Exchange; Correlation;
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