Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis
In the present study the variation of different electro-chemical properties was compared, such as the molecular electrostatic potential (MEP), the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO), for the sensing of guanine molecule on palladium (Pd) dope...
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EDP Sciences
2025-01-01
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| Series: | EPJ Web of Conferences |
| Online Access: | https://www.epj-conferences.org/articles/epjconf/pdf/2025/10/epjconf_iemphys2025_01007.pdf |
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| author | Maity Indranil Hazra Subhradeep Majumdar Aheli |
| author_facet | Maity Indranil Hazra Subhradeep Majumdar Aheli |
| author_sort | Maity Indranil |
| collection | DOAJ |
| description | In the present study the variation of different electro-chemical properties was compared, such as the molecular electrostatic potential (MEP), the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO), for the sensing of guanine molecule on palladium (Pd) doped ZnO nanosheet, in four different orientations, through first principle-based computations in Gaussian 09W and GaussView 6.0 software. After structural optimizations, the guanine molecule was observed over the Pd-doped ZnO nanosheet in four different orientations (with tilt angles), parallel to the ZnO nanosheet horizontal plane. It was found that in System-A (first case), the guanine molecule was nearly tilted by 10˚, with an adsorption energy of -0.257 eV, and binding distance of 3.33 Å, for System-B (second case), the same guanine molecule was tilted by almost 50˚ with an adsorption energy of -0.425 eV, and binding distance of 2.29 Å, whereas for System-C (third case) and System-D (fourth case), the adsorption energy, binding distance, and tilt angle was -0.402 eV, 2.29 Å, 120˚, and -0.282 eV, 2.37 Å, 150˚, respectively over Pd-doped ZnO nanosheet sensing element. |
| format | Article |
| id | doaj-art-dc30c94a5e964f76a368d4f3d7eed9bc |
| institution | Kabale University |
| issn | 2100-014X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | EPJ Web of Conferences |
| spelling | doaj-art-dc30c94a5e964f76a368d4f3d7eed9bc2025-08-20T03:54:07ZengEDP SciencesEPJ Web of Conferences2100-014X2025-01-013250100710.1051/epjconf/202532501007epjconf_iemphys2025_01007Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysisMaity Indranil0Hazra Subhradeep1Majumdar Aheli2Associate Professor, Department of Electronics and Communication Engineering (ECE), Institute of Engineering and Management (IEM), University of Engineering and Management (UEM)Student, Department of Electronics and Communication Engineering (ECE), Institute of Engineering and Management (IEM)Student, Department of Electronics and Communication Engineering (ECE), Institute of Engineering and Management (IEM)In the present study the variation of different electro-chemical properties was compared, such as the molecular electrostatic potential (MEP), the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO), for the sensing of guanine molecule on palladium (Pd) doped ZnO nanosheet, in four different orientations, through first principle-based computations in Gaussian 09W and GaussView 6.0 software. After structural optimizations, the guanine molecule was observed over the Pd-doped ZnO nanosheet in four different orientations (with tilt angles), parallel to the ZnO nanosheet horizontal plane. It was found that in System-A (first case), the guanine molecule was nearly tilted by 10˚, with an adsorption energy of -0.257 eV, and binding distance of 3.33 Å, for System-B (second case), the same guanine molecule was tilted by almost 50˚ with an adsorption energy of -0.425 eV, and binding distance of 2.29 Å, whereas for System-C (third case) and System-D (fourth case), the adsorption energy, binding distance, and tilt angle was -0.402 eV, 2.29 Å, 120˚, and -0.282 eV, 2.37 Å, 150˚, respectively over Pd-doped ZnO nanosheet sensing element.https://www.epj-conferences.org/articles/epjconf/pdf/2025/10/epjconf_iemphys2025_01007.pdf |
| spellingShingle | Maity Indranil Hazra Subhradeep Majumdar Aheli Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis EPJ Web of Conferences |
| title | Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis |
| title_full | Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis |
| title_fullStr | Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis |
| title_full_unstemmed | Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis |
| title_short | Molecular orientation dependent divergence into electro-chemical sensing performance of Pd decorated ZnO nanosheets during guanine adsorption: A comparative analysis |
| title_sort | molecular orientation dependent divergence into electro chemical sensing performance of pd decorated zno nanosheets during guanine adsorption a comparative analysis |
| url | https://www.epj-conferences.org/articles/epjconf/pdf/2025/10/epjconf_iemphys2025_01007.pdf |
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