Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages
Artículo finalmente publicado en: Cuestas, M. E. y Serra, P. (2016). Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages. International Journal of Modern Physics B, 30 (9). https://doi.org/10.1142/S0217979216500557
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| Format: | info:eu-repo/semantics/submittedVersion |
| Language: | eng |
| Published: |
2023
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| Online Access: | http://hdl.handle.net/11086/549177 https://doi.org/10.48550/arXiv.1603.02978 |
| _version_ | 1801212582148702208 |
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| author | Cuestas, María Eloisa Serra, Pablo |
| author2 | https://orcid.org/0000-0002-6351-416X |
| author_facet | https://orcid.org/0000-0002-6351-416X Cuestas, María Eloisa Serra, Pablo |
| author_sort | Cuestas, María Eloisa |
| collection | Repositorio Digital Universitario |
| description | Artículo finalmente publicado en: Cuestas, M. E. y Serra, P. (2016). Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages. International Journal of Modern Physics B, 30 (9). https://doi.org/10.1142/S0217979216500557 |
| format | info:eu-repo/semantics/submittedVersion |
| id | rdu-unc.549177 |
| institution | Universidad Nacional de Cordoba |
| language | eng |
| publishDate | 2023 |
| record_format | dspace |
| spelling | rdu-unc.5491772023-12-22T14:14:07Z Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages Cuestas, María Eloisa Serra, Pablo https://orcid.org/0000-0002-6351-416X https://orcid.org/0000-0002-8845-6779 Endohedral compounds Fullerene Valence electron Artículo finalmente publicado en: Cuestas, M. E. y Serra, P. (2016). Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages. International Journal of Modern Physics B, 30 (9). https://doi.org/10.1142/S0217979216500557 info:eu-repo/semantics/submittedVersion Fil: Cuestas, María Eloisa. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. Fil: Cuestas, María Eloisa. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Fil: Cuestas, María Eloisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. Fil: Serra, Pablo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. Fil: Serra, Pablo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Fil: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. The localization of the valence electron of H, Li and N a atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom as the minimum of the classical (N + 1)-body Lennard-Jones potential. Once the position of the guest atom is determined, the fullerene cavity is modeled by a short range attractive shell according to molecule symmetry, and the enclosed atom is modeled by an effective one-electron potential. In order to examine whether the endohedral compound is formed by a neutral atom inside a neutral fullerene molecule X@CN or if the valence electron of the encapsulated atom localizes in the fullerene giving rise to a state with the form X+@C−N , we analyze the electronic density, the projections onto free atomic states, and the weights of partial angular waves. info:eu-repo/semantics/submittedVersion Fil: Cuestas, María Eloisa. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. Fil: Cuestas, María Eloisa. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Fil: Cuestas, María Eloisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. Fil: Serra, Pablo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. Fil: Serra, Pablo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Fil: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. Física Atómica, Molecular y Química (física de átomos y moléculas incluyendo colisión, interacción con radiación, resonancia magnética, Moessbauer Efecto). 2023-09-27T12:43:40Z 2023-09-27T12:43:40Z 2016 article http://hdl.handle.net/11086/549177 https://doi.org/10.48550/arXiv.1603.02978 eng De la versión publicada: https://doi.org/10.1142/S0217979216500557 Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ Electrónico y/o Digital e-ISSN: 1793-6578 ISSN: 0217-9792 |
| spellingShingle | Endohedral compounds Fullerene Valence electron Cuestas, María Eloisa Serra, Pablo Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages |
| title | Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages |
| title_full | Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages |
| title_fullStr | Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages |
| title_full_unstemmed | Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages |
| title_short | Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages |
| title_sort | localization of the valence electron of endohedrally confined hydrogen lithium and sodium in fullerene cages |
| topic | Endohedral compounds Fullerene Valence electron |
| url | http://hdl.handle.net/11086/549177 https://doi.org/10.48550/arXiv.1603.02978 |
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