A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC
The potential of semiconducting, corrugated graphene, grown on silicon carbide, as an active element in chemosensors is studied in the present work. For this purpose, the adsorption of benzene, diazepam and 2,3,7,8-tetrachlorodibenzo-<i>p</i>-dioxin (TCDD) on the material’s surface was m...
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2024-11-01
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| author | Dobromir A. Kalchevski Stefan Kolev Dimitar Dimov Dimitar Trifonov Ivalina Avramova Pavlina Ivanova Teodor Milenov |
| author_facet | Dobromir A. Kalchevski Stefan Kolev Dimitar Dimov Dimitar Trifonov Ivalina Avramova Pavlina Ivanova Teodor Milenov |
| author_sort | Dobromir A. Kalchevski |
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| description | The potential of semiconducting, corrugated graphene, grown on silicon carbide, as an active element in chemosensors is studied in the present work. For this purpose, the adsorption of benzene, diazepam and 2,3,7,8-tetrachlorodibenzo-<i>p</i>-dioxin (TCDD) on the material’s surface was modeled. According to the graphene sheet bending and adsorbate–adsorbent distances, the heterostructure favors the ligands in the order of diazepam < benzene < TCDD. The apparent ambiguity in the results for diazepam is easy to explain. The abundance of lone pairs and π-electrons compensates for the low-symmetry, non-planar, far from optimal (adsorption-wise) geometry. The maximum band gap change in the heterostructure, caused by adsorption, is 0.02 eV. Intermolecular binding does not alter the HOMO–LUMO difference in benzene and TCDD by more than 0.01 eV. The completely planar molecules are not expected to undergo significant geometrical changes; hence, the alteration in their frontier orbitals is also minimal. The adsorption of diazepam, however, causes significant changes in the projected density of states of both structures in the complex. In conclusion, corrugated graphene is applicable as an active material in selective chemosensors for non-planar aromatic molecules. |
| format | Article |
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| issn | 2227-9040 |
| language | English |
| publishDate | 2024-11-01 |
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| spelling | doaj-art-4e7394707ab344dfbb27bbb66eb9bb3a2025-08-20T02:08:09ZengMDPI AGChemosensors2227-90402024-11-01121123910.3390/chemosensors12110239A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiCDobromir A. Kalchevski0Stefan Kolev1Dimitar Dimov2Dimitar Trifonov3Ivalina Avramova4Pavlina Ivanova5Teodor Milenov6“Acad. E. Djakov” Institute of Electronics, Bulgarian Academy of Science, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria“Acad. E. Djakov” Institute of Electronics, Bulgarian Academy of Science, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria“Acad. E. Djakov” Institute of Electronics, Bulgarian Academy of Science, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria“Acad. E. Djakov” Institute of Electronics, Bulgarian Academy of Science, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, BulgariaInstitute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., bl. 11, 1113 Sofia, Bulgaria“Acad. E. Djakov” Institute of Electronics, Bulgarian Academy of Science, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria“Acad. E. Djakov” Institute of Electronics, Bulgarian Academy of Science, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, BulgariaThe potential of semiconducting, corrugated graphene, grown on silicon carbide, as an active element in chemosensors is studied in the present work. For this purpose, the adsorption of benzene, diazepam and 2,3,7,8-tetrachlorodibenzo-<i>p</i>-dioxin (TCDD) on the material’s surface was modeled. According to the graphene sheet bending and adsorbate–adsorbent distances, the heterostructure favors the ligands in the order of diazepam < benzene < TCDD. The apparent ambiguity in the results for diazepam is easy to explain. The abundance of lone pairs and π-electrons compensates for the low-symmetry, non-planar, far from optimal (adsorption-wise) geometry. The maximum band gap change in the heterostructure, caused by adsorption, is 0.02 eV. Intermolecular binding does not alter the HOMO–LUMO difference in benzene and TCDD by more than 0.01 eV. The completely planar molecules are not expected to undergo significant geometrical changes; hence, the alteration in their frontier orbitals is also minimal. The adsorption of diazepam, however, causes significant changes in the projected density of states of both structures in the complex. In conclusion, corrugated graphene is applicable as an active material in selective chemosensors for non-planar aromatic molecules.https://www.mdpi.com/2227-9040/12/11/239ab initio simulationsgrapheneSiCchemodetection |
| spellingShingle | Dobromir A. Kalchevski Stefan Kolev Dimitar Dimov Dimitar Trifonov Ivalina Avramova Pavlina Ivanova Teodor Milenov A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC Chemosensors ab initio simulations graphene SiC chemodetection |
| title | A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC |
| title_full | A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC |
| title_fullStr | A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC |
| title_full_unstemmed | A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC |
| title_short | A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC |
| title_sort | theoretical examination of various complexes of a proposed novel chemosensor material graphene sic |
| topic | ab initio simulations graphene SiC chemodetection |
| url | https://www.mdpi.com/2227-9040/12/11/239 |
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