A computational study of oxygen-termination of a (6,0) boron nitride nanotube |
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Authors: | Maryam Mirzaei and Mahmoud Mirzaei |
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Institution: | (1) Department of Electrical Engineering, Islamic Azad University, South Tehran Branch, Tehran, Iran;(2) Young Researchers Club, Islamic Azad University, Shahr-e-Rey Branch, Shahr-e-Rey, Iran; |
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Abstract: | Abstract We performed density functional theory (DFT) calculations to investigate the properties of electronic structures of representative
armchair and zigzag silicon carbide nanotubes (SiCNTs). The model structures were optimized and the NMR parameters were calculated
at the sites of silicon-29 and carbon-13 atoms in these structures. Our results indicated that different electronic environments
could be detected by using the atoms of nanotubes in which the atoms of tips, especially for zigzag SiCNT, exhibit distinctive
properties among other atoms. |
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Keywords: | |
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