Theoretical characterization of thioepoxidated single wall carbon nanotubes |
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| Authors: | Pablo A Denis Ricardo Faccio |
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| Institution: | aComputational Nanotechnology, DETEMA, Facultad de Química, UDELAR, CC 1157, 11800 Montevideo, Uruguay, Montevideo, Uruguay;bCrystallography, Solid State and Materials Laboratory (Cryssmat-Lab), DETEMA, Facultad de Química, Universidad de la República, CC 1157, 11800, Montevideo, Uruguay;cCentro NanoMat, Polo Tecnológico de Pando, Facultad de Química, Universidad de la República, Canelones, 91000, Uruguay |
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| Abstract: | We have studied the external addition of sulfur to the walls of the (5,5) and (10,0) SWCNTs forming a cyclic thioepoxide. The binding energies are close to 32 kcal/mol, but they can be increased to 41 kcal/mol if the sulfur atoms are added forming a line along the axis of the (10,0) SWCNT. The addition of sulfur atoms to the (5,5) SWCNT alters the DOS but the tubes remains metallic. However, for the (10,0) SWCNT the exothermic addition of sulfur atoms can induce strong changes in the DOS, depending on the amount of sulfur atoms added. When we included one sulfur per 120 carbons, the (10,0) SWCNT showed metallic properties. |
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