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KMID : 1059520110550010007
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Journal of the Korean Chemical Society
2011 Volume.55 No. 1 p.7 ~ p.13
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The Effect of Exchange and Correlation on Properties of Carbon Nanotube Structure: A DFT study
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Bakhshi, K.
Mollaamin, F.
Monajjemi, M.
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Abstract
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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.
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KEYWORD
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Density Functional Theory, Carbon nanotube, Exchange, Correlation
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