Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition
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{
"revision": 3,
"id": "1934",
"created": "2023-10-13T07:18:09.932131+00:00",
"metadata": {
"doi": "10.24435/materialscloud:1j-43",
"status": "published",
"title": "Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition",
"mcid": "2023.159",
"license_addendum": null,
"_files": [
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"_oai": {
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"keywords": [
"nanographenes",
"open-shell",
"spectroscopy",
"DFT",
"MARVEL/P4",
"SNSF"
],
"conceptrecid": "1933",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "10.1021/jacs.2c11431",
"comment": "Manuscript where the results are discussed",
"citation": "K. Biswas, D. Soler, S. Mishra, Q. Chen, X. Yao, A. S\u00e1nchez-Grande, K. Eimre, P. Mutombo, C. Mart\u00edn-Fuentes, K. Lauwaet, J. M. Gallego, P. Ruffieux, C. A. Pignedoli, K. M\u00fcllen, R. Miranda, J. I. Urgel, A. Narita, R. Fasel, P. Jel\u00ednek, D. \u00c9cija, J. Am. Chem. Soc. 145, 5, 2968\u20132974 (2023)"
}
],
"publication_date": "Oct 17, 2023, 16:44:19",
"license": "Creative Commons Attribution 4.0 International",
"id": "1934",
"description": "The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin\u2013orbit coupling than that of transition metal atoms and larger spin delocalization, which are of potential relevance for future spintronics and quantum technologies. A key parameter in magnetic materials is the magnetic exchange coupling (MEC) between unpaired spins, which should be large enough to allow device operation at practical temperatures. In a recent work, we theoretically and experimentally explore three distinct families of nanographenes (NGs) (A, B, and C) featuring majority zigzag peripheries. Through many-body calculations, we identify a transition from a closed-shell ground state to an open-shell ground state upon an increase of the molecular size. Our predictions indicate that the largest MEC for open-shell NGs occurs in proximity to the transition between closed-shell and open-shell states. Such predictions are corroborated by the on-surface syntheses and structural, electronic, and magnetic characterizations of three NGs (A[3,5], B[4,5], and C[4,3]), which are the smallest open-shell systems in their respective chemical families and are thus located the closest to the transition boundary. Notably, two of the NGs (B[4,5] and C[4,3]) feature record values of MEC (close to 200 meV) measured on the Au(111) surface. Our strategy for maximizing the MEC provides perspectives for designing carbon nanomaterials with robust magnetic ground states. This record contains the data for the simulations discussed in our manuscript.",
"version": 1,
"contributors": [
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "Biswas",
"givennames": "Kalyan"
},
{
"affiliations": [
"Institute of Physics of the Czech Academy of Science, 162 00 Praha, Czech Republic"
],
"familyname": "Soler",
"givennames": "Diego"
},
{
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland",
"IBM Research\u2500Zurich, S\u00e4umerstrasse 4, 8803 R\u00fcschlikon, Switzerland"
],
"familyname": "Mishra",
"givennames": "Shantanu"
},
{
"affiliations": [
"Max Planck Institute for Polymer Research, 55128 Mainz, Germany"
],
"familyname": "Chen",
"givennames": "Qiang"
},
{
"affiliations": [
"Max Planck Institute for Polymer Research, 55128 Mainz, Germany"
],
"familyname": "Yao",
"givennames": "Xuelin"
},
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "S\u00e1nchez-Grande",
"givennames": "Ana"
},
{
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
],
"familyname": "Eimre",
"givennames": "Kristjan"
},
{
"affiliations": [
"Institute of Physics of the Czech Academy of Science, 162 00 Praha, Czech Republic"
],
"familyname": "Mutombo",
"givennames": "Pingo"
},
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "Mart\u00edn-Fuentes",
"givennames": "Cristina"
},
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "Lauwaet",
"givennames": "Koen"
},
{
"affiliations": [
"Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "Gallego",
"givennames": "Jos\u00e9 M."
},
{
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
],
"familyname": "Ruffieux",
"givennames": "Pascal"
},
{
"email": "carlo.pignedoli@empa.ch",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
],
"familyname": "Pignedoli",
"givennames": "Carlo A."
},
{
"affiliations": [
"Max Planck Institute for Polymer Research, 55128 Mainz, Germany"
],
"familyname": "M\u00fcllen",
"givennames": "Klaus"
},
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain",
"Departamento de F\u00edsica de la Materia Condensada, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"
],
"familyname": "Miranda",
"givennames": "Rodolfo"
},
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "Urgel",
"givennames": "Jos\u00e9 I."
},
{
"affiliations": [
"Max Planck Institute for Polymer Research, 55128 Mainz, Germany"
],
"familyname": "Narita",
"givennames": "Akimitsu"
},
{
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland",
"Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, 3012 Bern, Switzerland"
],
"familyname": "Fasel",
"givennames": "Roman"
},
{
"affiliations": [
"Institute of Physics of the Czech Academy of Science, 162 00 Praha, Czech Republic",
"Regional Centre of Advanced Technologies and Materials, Palack\u00fd University Olomouc, CZ-771 46 Olomouc, Czech Republic"
],
"familyname": "Jel\u00ednek",
"givennames": "Pavel"
},
{
"affiliations": [
"IMDEA Nanoscience, C/ Faraday 9, Campus de Cantoblanco, 28049 Madrid, Spain"
],
"familyname": "\u00c9cija",
"givennames": "David"
}
],
"edited_by": 576
},
"updated": "2023-10-17T14:44:19.509172+00:00"
}