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Adsorption-Induced Surface Magnetism

Baljozović, Miloš [Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf (Switzerland)] (ORCID:0000000227288142)·Karmakar, Shiladitya [Czech Academy of Sciences (CAS), Prague (Czech Republic)]·Fernandes Cauduro, André L. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Shyam Sundar, Mothuku [The Maharaja Sayajirao University of Baroda, Vadodara (India)]·Lozano, Marco [Czech Academy of Sciences (CAS), Prague (Czech Republic)]·Kumar, Manish [Czech Academy of Sciences (CAS), Prague (Czech Republic)] (ORCID:0009000578135209)·Soler-Polo, Diego [Czech Academy of Sciences (CAS), Prague (Czech Republic)]·Schmid, Andreas K. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Bedekar, Ashutosh V. [The Maharaja Sayajirao University of Baroda, Vadodara (India)] (ORCID:0000000175375390)·Jelinek, Pavel [Czech Academy of Sciences (CAS), Prague (Czech Republic)] (ORCID:0000000256458542)·Ernst, Karl-Heinz [Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf (Switzerland); Czech Academy of Sciences (CAS), Prague (Czech Republic)] (ORCID:0000000220774922)
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Abstract

We report the emergence of adsorption-induced magnetism from heterohelicene molecules on a nonmagnetic Cu(100) surface. Spin-polarized low-energy electron microscopy measurements reveal spin-dependent electron reflectivity for enantiopure 7,12,17-trioxa[11]helicene (TO[11]H) monolayers, indicating the formation of a spin-polarized state localized in the topmost copper layer. Control experiments on clean Cu(100) and TO[11]H on highly oriented pyrolytic graphite show no such effect, excluding artifacts and chirality-induced spin selectivity as origins. Spin-polarized density functional theory calculations with hybrid functionals attribute the magnetism to strong chemisorption, which induces hybridization between the molecular HOMO and copper s- and d-states, driving asymmetric spin-polarized charge redistribution at the interface. An extended Newns-Anderson-Grimley model incorporating on-site Coulomb repulsion in Cu d-orbitals reproduces the emergence of interfacial spin polarization above a threshold interaction strength, highlighting the key roles of hybridization parameters and Coulomb correlation. These findings reveal a mechanism for inducing magnetism at molecule-metal interfaces without inherently magnetic components, offering avenues for engineering spin-polarized states in organic-inorganic hybrid systems.

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Hubbard modelchemisorptionchirality-induced spin selectivityspin-polarized low-energy electron microscopy (SP-LEEM)surface magnetism

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Baljozović, Miloš [Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf (Switzerland)] (ORCID:0000000227288142), Karmakar, Shiladitya [Czech Academy of Sciences (CAS), Prague (Czech Republic)], Fernandes Cauduro, André L. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Shyam Sundar, Mothuku [The Maharaja Sayajirao University of Baroda, Vadodara (India)], Lozano, Marco [Czech Academy of Sciences (CAS), Prague (Czech Republic)], Kumar, Manish [Czech Academy of Sciences (CAS), Prague (Czech Republic)] (ORCID:0009000578135209), Soler-Polo, Diego [Czech Academy of Sciences (CAS), Prague (Czech Republic)], Schmid, Andreas K. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Bedekar, Ashutosh V. [The Maharaja Sayajirao University of Baroda, Vadodara (India)] (ORCID:0000000175375390), Jelinek, Pavel [Czech Academy of Sciences (CAS), Prague (Czech Republic)] (ORCID:0000000256458542), Ernst, Karl-Heinz [Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf (Switzerland); Czech Academy of Sciences (CAS), Prague (Czech Republic)] (ORCID:0000000220774922). 2026-01-30. Adsorption-Induced Surface Magnetism. https://doi.org/10.1021/acsnano.5c15791

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