INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE
In this study, based on the Density Functional Theory (DFT), we examined the structural and electronic properties of potassium (K) atoms doped fullerene (C20K).Structural optimization calculations were performed without any symmetry restrictions for the three distinct formations, namely, "penta...
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Sakarya University
2021-02-01
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| Series: | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
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| Online Access: | https://dergipark.org.tr/tr/download/article-file/1281752 |
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| author | Ferhat Demiray Mehmet Dinçer Erbaş |
| author_facet | Ferhat Demiray Mehmet Dinçer Erbaş |
| author_sort | Ferhat Demiray |
| collection | DOAJ |
| description | In this study, based on the Density Functional Theory (DFT), we examined the structural and electronic properties of potassium (K) atoms doped fullerene (C20K).Structural optimization calculations were performed without any symmetry restrictions for the three distinct formations, namely, "pentagon", "bridge" and "on-top", in which K atom can be adsorbed onto C20 fullerene.The "pentagon" structure was obtained as the most stable structure because it has a lower total energy value compared to the other two structures.Adsorption energies were calculated as -1.52 eV in the "pentagon" structure, -1.47 eV in the "bridge" structure and -1.41 eV in the "on-top" structure. According to the computed Eads values, adsorption for all of the three distinct structures is chemisorption. The GapHL value for the “pentagon” structure, which is the most stable structure, was calculated as 0.98 eV and this structure can be considered as a semiconductor material.The results obtained by the adsorption of C20 fullerene with K atom are expected to guide future experimental and theoretical studies. |
| format | Article |
| id | doaj-art-78ca413d46ec467ebdcaa38399975f23 |
| institution | OA Journals |
| issn | 2147-835X |
| language | English |
| publishDate | 2021-02-01 |
| publisher | Sakarya University |
| record_format | Article |
| series | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
| spelling | doaj-art-78ca413d46ec467ebdcaa38399975f232025-08-20T01:57:44ZengSakarya UniversitySakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi2147-835X2021-02-0125113514028INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACEFerhat Demiray0https://orcid.org/0000-0002-4071-9285Mehmet Dinçer Erbaş1https://orcid.org/0000-0003-1762-0428ABANT IZZET BAYSAL UNIVERSITYABANT IZZET BAYSAL UNIVERSITYIn this study, based on the Density Functional Theory (DFT), we examined the structural and electronic properties of potassium (K) atoms doped fullerene (C20K).Structural optimization calculations were performed without any symmetry restrictions for the three distinct formations, namely, "pentagon", "bridge" and "on-top", in which K atom can be adsorbed onto C20 fullerene.The "pentagon" structure was obtained as the most stable structure because it has a lower total energy value compared to the other two structures.Adsorption energies were calculated as -1.52 eV in the "pentagon" structure, -1.47 eV in the "bridge" structure and -1.41 eV in the "on-top" structure. According to the computed Eads values, adsorption for all of the three distinct structures is chemisorption. The GapHL value for the “pentagon” structure, which is the most stable structure, was calculated as 0.98 eV and this structure can be considered as a semiconductor material.The results obtained by the adsorption of C20 fullerene with K atom are expected to guide future experimental and theoretical studies.https://dergipark.org.tr/tr/download/article-file/1281752molecular structuresdensity functional theoryc20 fullerenepotassiumnanotechnology |
| spellingShingle | Ferhat Demiray Mehmet Dinçer Erbaş INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi molecular structures density functional theory c20 fullerene potassium nanotechnology |
| title | INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE |
| title_full | INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE |
| title_fullStr | INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE |
| title_full_unstemmed | INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE |
| title_short | INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE |
| title_sort | investigation of the adsorption of the potassium atom onto c20 fullerene surface |
| topic | molecular structures density functional theory c20 fullerene potassium nanotechnology |
| url | https://dergipark.org.tr/tr/download/article-file/1281752 |
| work_keys_str_mv | AT ferhatdemiray investigationoftheadsorptionofthepotassiumatomontoc20fullerenesurface AT mehmetdincererbas investigationoftheadsorptionofthepotassiumatomontoc20fullerenesurface |