Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces : Theoretical studies
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 43(2022), 24 vom: 15. Sept., Seite 1614-1620 |
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| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2022
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article density functional theory magnetodynamics molecules on surfaces single molecular magnets |
| Résumé: | © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. In this report, we study the ordering of C60 , Sc3 NC80 , and Dy2 ScN@C80 molecules on different metallic and dielectric surfaces such as Ag(100), Au(111), and MgO(100). By using DFT techniques, we can classify different types of cage-to-surface arrangements and their relative energies. Using a proposed homogenous sampling of the conformational space for the M3 N cluster, we determine a potential energy map that is capable of providing a structural distribution for a given energy window. We find that Coulomb interaction is a dominant force that governs the system's stability and order. However, a deep analysis of the charge density rearrangements reveals that even though the integral charges may be considered as a qualitative control parameter, it fails to provide quantitative data due to the importance of spatial characteristics of charge densities |
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| Description: | Date Revised 28.07.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26962 |