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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| Format: | Article |
| Language: | English |
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Gazi University
2020-03-01
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| Series: | Gazi Üniversitesi Fen Bilimleri Dergisi |
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| Online Access: | http://static.dergipark.org.tr/article-download/84a1/886a/9f22/5e79d6cd9c7fe.pdf? |
| _version_ | 1797917393174921216 |
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| author | Ferhat DEMİRAY |
| author_facet | Ferhat DEMİRAY |
| author_sort | Ferhat DEMİRAY |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-10T13:12:29Z |
| format | Article |
| id | doaj.art-6928ae0021334610b26e5f6d15f35c1c |
| institution | Directory Open Access Journal |
| issn | 2147-9526 |
| language | English |
| last_indexed | 2024-04-10T13:12:29Z |
| publishDate | 2020-03-01 |
| publisher | Gazi University |
| record_format | Article |
| series | Gazi Üniversitesi Fen Bilimleri Dergisi |
| spelling | doaj.art-6928ae0021334610b26e5f6d15f35c1c2023-02-15T16:12:31ZengGazi UniversityGazi Üniversitesi Fen Bilimleri Dergisi2147-95262020-03-018114114910.29109/gujsc.652303Theoretical Study of CCl3 Adsorption on C20 FullereneFerhat DEMİRAYIn 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.http://static.dergipark.org.tr/article-download/84a1/886a/9f22/5e79d6cd9c7fe.pdf?density functional theoryc20 fullereneccl3molecular structures |
| spellingShingle | Ferhat DEMİRAY Theoretical Study of CCl3 Adsorption on C20 Fullerene Gazi Üniversitesi Fen Bilimleri Dergisi density functional theory c20 fullerene ccl3 molecular structures |
| title | Theoretical Study of CCl3 Adsorption on C20 Fullerene |
| title_full | Theoretical Study of CCl3 Adsorption on C20 Fullerene |
| title_fullStr | Theoretical Study of CCl3 Adsorption on C20 Fullerene |
| title_full_unstemmed | Theoretical Study of CCl3 Adsorption on C20 Fullerene |
| title_short | Theoretical Study of CCl3 Adsorption on C20 Fullerene |
| title_sort | theoretical study of ccl3 adsorption on c20 fullerene |
| topic | density functional theory c20 fullerene ccl3 molecular structures |
| url | http://static.dergipark.org.tr/article-download/84a1/886a/9f22/5e79d6cd9c7fe.pdf? |
| work_keys_str_mv | AT ferhatdemiray theoreticalstudyofccl3adsorptiononc20fullerene |