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Ab nitio Study of 2,3,7,8-Tetrachlorinated Dibenzo-p-Dioxin Adsorption on Single Wall Carbon Nanotubes

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Original languageEnglish
JournalChemical Physics Letters
DOIs
Publication statusPublished - 2007

Abstract

The interaction of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin (dioxin) with carbon nanotubes is analyzed by ab initio methods. The structural and electronic properties of the dioxin interacting with the pristine, defective and B-, N-, and Si-doped SWNTs are considered by studying different geometries. We have found that the dioxin interacts with a pure carbon nanotube although it depends on the geometry of the molecule approximation, increasing if the tube is defective.

ID: 159095046