Theoretical Study of CCl3 Adsorption on C20 Fullerene

Theoretical Study of CCl3 Adsorption on C20 Fullerene

In this study, structural and electronic properties of CCl3 (carbon trichloride) doped fullerene (C20CCl3) were obtained by using Density Functional Theory. In this calculations, adsorption energy was obtained as -4.17 eV and -3.41eV for LDA and GGA, respectively. In optimized C20CC13 structure, bo...

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Bibliographic Details
Main Author: Ferhat DEMİRAY
Format: Article
Language:English
Published: Gazi University 2020-03-01
Series:Gazi Üniversitesi Fen Bilimleri Dergisi
Subjects:
density functional theory
c20 fullerene
ccl3
molecular structures
Online Access:http://static.dergipark.org.tr/article-download/84a1/886a/9f22/5e79d6cd9c7fe.pdf?
Description
Summary:In this study, structural and electronic properties of CCl3 (carbon trichloride) doped fullerene (C20CCl3) were obtained by using Density Functional Theory. In this calculations, adsorption energy was obtained as -4.17 eV and -3.41eV for LDA and GGA, respectively. In optimized C20CC13 structure, bond lengths between C - Cl atoms increased with respect to bond lengths in CC13 molecular structure. It has been calculated that the bond lengths between the carbon atom which the CCl3 molecule is attached in the fullerene and the other carbon atoms which it is bonded are also increased. GapHL values in the molecular structure obtained by combining CCl3 and fullerene were obtained as 0.57 and 0.73 eV for LDA and GGA, respectively. The C20CCl3 molecule can be evaluated as a semiconductor material for both LDA and GGA approach according to GapHL values.
ISSN:2147-9526

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