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Correlation of Work Function and Conformation of C80 Endofullerenes on h-BN/Ni(111)

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Title
Correlation of Work Function and Conformation of C<sub>80</sub> Endofullerenes on <i>h</i>-BN/Ni(111)
Author(s)
Roland Stania; Seitsonen, Ari Paavo; Hyunjin Jung; Kunhardt, David; Popov, Alexey A.; Muntwiler, Matthias; Greber, Thomas
Publication Date
2024-03
Journal
Advanced Materials Interfaces, v.11, no.8
Publisher
John Wiley and Sons Ltd
Abstract
Change of conformation or polarization of molecules is an expression of their functionality. If the two correlate, electric fields can change the conformation. In the case of endofullerene single-molecule magnets the conformation is linked to an electric and a magnetic dipole moment, and therefore magnetoelectric effects are envisoned. The interface system of one monolayer Sc2TbN@C-80 on hexagonal boron nitride (h-BN) on Ni(111) has been studied. The molecular layer is hexagonally close packedbut incommensurate. With photoemission the polarization and the conformation of the molecules are addressed by the work function and angular intensity distributions. Valence band photoemission (ARPES) shows a temperature-induced energy shift of the C-80 molecular orbitals that is parallel to a change in work function of 0.25 eV without charging the molecules. ARPES indicates a modification in molecular conformations between 30 and 300 K. This order-disorder transition involves a polarization change in the interface and is centered at 125 K as observed with high-resolution X-ray photoelectron spectroscopy (XPS). The temperature dependence is described with a thermodynamic model that accounts for disordering with an excitation energy of 74 meV into a high entropy ensemble. All experimental results are supported by density functional theory (DFT).
URI
https://pr.ibs.re.kr/handle/8788114/14957
DOI
10.1002/admi.202300935
Appears in Collections:
Center for Artificial Low Dimensional Electronic Systems(원자제어 저차원 전자계 연구단) > 1. Journal Papers (저널논문)
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