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Title
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Ozone adsorption on C96 carbon nano disk: An ab initio study
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Type
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Presentation
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Keywords
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Ozone adsorption on,ab initio,carbon nano disk
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Abstract
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We have investigated ozone adsorption on C96 carbon nano disk using the density functional theory method. With this purpose, DFT-D calculations were performed using 6-311+G* basis set. Ozone interaction with carbon nanotubes has been studied experimentally [1] and theoretically [2]. Ozone molecules adsorb on C96 carbon nano disk with binding energy of 0.27 eV, and the physisorbed molecule can chemically react with C96 carbon nano disk to form an epoxide group and an oxygen molecule. These binding energy indicate that the ozone adsorption on C96 carbon nano disk is gentle. C96 carbon nano disk with controlled epoxide functionalization can be used as a starting material for diverse chemical functionalization through a subsequent chemical modification of epoxide groups on carbon nano disk.
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Researchers
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Mahdieh Darroudi (Second Researcher), Yaghoub Sarrafi (First Researcher)
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