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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26962
|2 doi
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|a pubmed24n1143.xml
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|a eng
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|a Dubrovin, Vasilii
|e verfasserin
|4 aut
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| 245 |
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|a Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces
|b Theoretical studies
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|c 2022
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 28.07.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a 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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|a Journal Article
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|a density functional theory
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|a magnetodynamics
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| 650 |
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|a molecules on surfaces
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| 650 |
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|a single molecular magnets
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| 700 |
1 |
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|a Avdoshenko, Stanislav M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 24 vom: 15. Sept., Seite 1614-1620
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:43
|g year:2022
|g number:24
|g day:15
|g month:09
|g pages:1614-1620
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|u http://dx.doi.org/10.1002/jcc.26962
|3 Volltext
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