Robustness of the chiral-icosahedral golden shell I-Au 60 in multi-shell structures
| العنوان: | Robustness of the chiral-icosahedral golden shell I-Au 60 in multi-shell structures |
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| المؤلفون: | H.-Ch. Weissker, Sean M. Mullins, Robert L. Whetten, Xóchitl López-Lozano |
| المساهمون: | UTSA Department of Physics and Astronomy [San Antonio], The University of Texas at San Antonio (UTSA), Northern Arizona University [Flagstaff], Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU), European Theoretical Spectroscopy Facility (ETSF), ANR-14-CE08-0009,FIT SPRINGS,Des Transitions Individuelles aux Résonances Plasmon de Surface dans les Agrégats d'Or et d'Argent(2014), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS) |
| المصدر: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2021, 155 (20), pp.204307. ⟨10.1063/5.0060172⟩ Journal of Chemical Physics, 2021, 155 (20), pp.204307. ⟨10.1063/5.0060172⟩ |
| بيانات النشر: | HAL CCSD, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Fullerene, Nanostructure, Materials science, 010405 organic chemistry, Icosahedral symmetry, Shell (structure), General Physics and Astronomy, Rigidity (psychology), 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Symmetry (physics), 0104 chemical sciences, Electronegativity, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Chemical physics, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology |
| الوصف: | International audience; Motivated by the recent theoretical discovery [S.-M. Mullins et al., Nat. Commun. 9, 3352 (2018)] of a surprisingly contracted 60-atom hollow shell of chiral-icosahedral symmetry (I-Au60) of remarkable rigidity and electronegativity, we have explored, via first-principles density functional theory calculations, its physico-chemical interactions with internal and external shells, enabling conclusions regarding its robustness and identifying composite forms in which an identifiable I-Au60 structure may be realized as a product of natural or laboratory processes. The dimensions and rigidity of I-Au60 suggest a templating approach; e.g., an Ih-C60 fullerene fits nicely within its interior, as a nested cage. In this work, we have focused on its susceptibility, i.e., the extent to which the unique structural and electronic properties of I-Au60 are modified by incorporation into selected multi-shell structures. Our results confirm that the I-Au60 shell is robustly maintained and protected in various bilayer structures: Ih-C60@I-Au60, Ih-Au32@I-Au2+60, Au60(MgCp)12, and their silver analogs. A detailed analysis of the structural and electronic properties of the selected I-Au60 shell-based nanostructures is presented. We found that the I-Au60 shell structure is quite well retained in several robust forms. In all cases, the I-symmetry is preserved, and the I-Au60 shell is slightly deformed only in the case of the Ih-C60@I-Au60 system. This analysis serves to stimulate and provide guidance toward the identification and isolation of various I-Au60 shell-based nanostructures, with much potential for future applications. We conclude with a critical comparative discussion of these systems and of the implications for continuing theoretical and experimental investigations |
| اللغة: | English |
| تدمد: | 0021-9606 1089-7690 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d54816ccef0256cc025b2d6b6dbbaf72 https://hal.archives-ouvertes.fr/hal-03462070/file/JChemPhys_mullins_multishell_21_accepted_manuscript.pdf |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....d54816ccef0256cc025b2d6b6dbbaf72 |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Scitation. | تدمد: | 00219606 10897690 |
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