{"id":21927,"date":"2026-02-23T15:13:08","date_gmt":"2026-02-23T14:13:08","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=21927"},"modified":"2026-03-03T15:45:10","modified_gmt":"2026-03-03T14:45:10","slug":"exotic-matter","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/exotic-matter\/","title":{"rendered":"Exotic matter"},"content":{"rendered":"\n<p>Some compounds exhibit exotic chemical bonding features which might lead to extraordinary chemical properties, including high stability or unexpected geometries. We study such compounds utilizing a variety of state-of-the-art computational methods. Our goal is to elucidate the mechanisms driving their behavior and leverage this understanding to design novel materials.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">Selected Publications<\/h5>\n\n\n<div class=\"teachpress_pub_list\"><form name=\"tppublistform\" method=\"get\"><a name=\"tppubs\" id=\"tppubs\"><\/a><\/form><div class=\"teachpress_publication_list\"><div class=\"tp_publication tp_publication_article\"><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Ugartemendia, Andoni;  Casademont-Reig, Irene;  Zhao, Lili;  Zhang, Zuxian;  Frenking, Gernot;  Ugalde, Jesus M.;  Garcia-Lekue, Aran;  Jimenez-Izal, Elisa<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('873','tp_links')\" style=\"cursor:pointer;\">Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Chem. Sci.<\/em>, <strong>2024<\/strong>, 15(16), 6151--6159<\/p><p class=\"tp_pub_menu\"><span class=\"tp_abstract_link\"><a id=\"tp_abstract_sh_873\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('873','tp_abstract')\" title=\"Show abstract\" style=\"cursor:pointer;\">Abstract<\/a><\/span> | <span class=\"tp_resource_link\"><a id=\"tp_links_sh_873\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('873','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_873\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('873','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_873\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Ugartemendia2024b,<br \/>\r\ntitle = {Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene},<br \/>\r\nauthor = {Andoni Ugartemendia and Irene Casademont-Reig and Lili Zhao and Zuxian Zhang and Gernot Frenking and Jesus M. Ugalde and Aran Garcia-Lekue and Elisa Jimenez-Izal},<br \/>\r\ndoi = {10.1039\/d4sc00142g},<br \/>\r\nissn = {2041-6539},<br \/>\r\nyear  = {2024},<br \/>\r\ndate = {2024-04-24},<br \/>\r\nurldate = {2024-04-24},<br \/>\r\njournal = {Chem. Sci.},<br \/>\r\nvolume = {15},<br \/>\r\nnumber = {16},<br \/>\r\npages = {6151--6159},<br \/>\r\npublisher = {Royal Society of Chemistry (RSC)},<br \/>\r\nabstract = {&lt;jats:p&gt;The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.&lt;\/jats:p&gt;},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('873','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_abstract\" id=\"tp_abstract_873\" style=\"display:none;\"><div class=\"tp_abstract_entry\">&lt;jats:p&gt;The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.&lt;\/jats:p&gt;<\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('873','tp_abstract')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_873\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1039\/d4sc00142g\" title=\"Follow DOI:10.1039\/d4sc00142g\" target=\"_blank\">doi:10.1039\/d4sc00142g<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('873','tp_links')\">Close<\/a><\/p><\/div><div class=\"tp_pub_image_bottom\"><a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2024\/sc\/d4sc00142g\" target=\"_blank\"><img decoding=\"async\" name=\"Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene\" src=\"https:\/\/pubs.rsc.org\/en\/Image\/Get?imageInfo.ImageType=GA&amp;imageInfo.ImageIdentifier.ManuscriptID=D4SC00142G&amp;imageInfo.ImageIdentifier.Year=2024\" style=\"max-width:-5px;\" alt=\"Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene\" \/><\/a><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article\"><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Gastearena, Xuban;  Ugalde, Jesus M.;  Pieslinger, German E.;  Sebastian, Eider San;  Jimenez-Izal, Elisa<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('876','tp_links')\" style=\"cursor:pointer;\">Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Commun Phys<\/em>, <strong>2024<\/strong>, 7(1)<\/p><p class=\"tp_pub_menu\"><span class=\"tp_abstract_link\"><a id=\"tp_abstract_sh_876\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('876','tp_abstract')\" title=\"Show abstract\" style=\"cursor:pointer;\">Abstract<\/a><\/span> | <span class=\"tp_resource_link\"><a id=\"tp_links_sh_876\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('876','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_876\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('876','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_876\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Gastearena2024,<br \/>\r\ntitle = {Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity},<br \/>\r\nauthor = {Xuban Gastearena and Jesus M. Ugalde and German E. Pieslinger and Eider San Sebastian and Elisa Jimenez-Izal},<br \/>\r\ndoi = {10.1038\/s42005-024-01651-4},<br \/>\r\nissn = {2399-3650},<br \/>\r\nyear  = {2024},<br \/>\r\ndate = {2024-02-13},<br \/>\r\nurldate = {2024-02-13},<br \/>\r\njournal = {Commun Phys},<br \/>\r\nvolume = {7},<br \/>\r\nnumber = {1},<br \/>\r\npublisher = {Springer Science and Business Media LLC},<br \/>\r\nabstract = {&lt;jats:title&gt;Abstract&lt;\/jats:title&gt;&lt;jats:p&gt;Recently, a three dimensional metal-organic framework (MOF) based on Dy(III) and the L-tartrate ligand was experimentally shown to exhibit a spin polarization (SP) power of 100% at room temperature. The material\u2019s spin filtering ability was ascribed to the chiral-induced spin selectivity (CISS) effect. In this work, we computationally characterize the electronic structure of this MOF, revealing that the high SP of the material is linked to the asymmetric arrangement, around the Fermi level, of the alpha- and beta-spin electron states arising from the 4f-states of the lanthanide Dy atom, which results in two different conduction channels (band gaps) for each spin state. Based on the understanding gathered in this work, we propose that the substitution of the hydroxyl groups of the ligand by mercaptan groups should boost the electrical conductivity, while retaining the spin filtering power of the material.&lt;\/jats:p&gt;},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('876','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_abstract\" id=\"tp_abstract_876\" style=\"display:none;\"><div class=\"tp_abstract_entry\">&lt;jats:title&gt;Abstract&lt;\/jats:title&gt;&lt;jats:p&gt;Recently, a three dimensional metal-organic framework (MOF) based on Dy(III) and the L-tartrate ligand was experimentally shown to exhibit a spin polarization (SP) power of 100% at room temperature. The material\u2019s spin filtering ability was ascribed to the chiral-induced spin selectivity (CISS) effect. In this work, we computationally characterize the electronic structure of this MOF, revealing that the high SP of the material is linked to the asymmetric arrangement, around the Fermi level, of the alpha- and beta-spin electron states arising from the 4f-states of the lanthanide Dy atom, which results in two different conduction channels (band gaps) for each spin state. Based on the understanding gathered in this work, we propose that the substitution of the hydroxyl groups of the ligand by mercaptan groups should boost the electrical conductivity, while retaining the spin filtering power of the material.&lt;\/jats:p&gt;<\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('876','tp_abstract')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_876\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1038\/s42005-024-01651-4\" title=\"Follow DOI:10.1038\/s42005-024-01651-4\" target=\"_blank\">doi:10.1038\/s42005-024-01651-4<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('876','tp_links')\">Close<\/a><\/p><\/div><div class=\"tp_pub_image_bottom\"><a href=\"https:\/\/www.nature.com\/articles\/s42005-024-01651-4\" target=\"_blank\"><img decoding=\"async\" name=\"Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity\" src=\"https:\/\/media.springernature.com\/lw685\/springer-static\/image\/art%3A10.1038%2Fs42005-024-01651-4\/MediaObjects\/42005_2024_1651_Fig1_HTML.png?as=webp\" style=\"max-width:-5px;\" alt=\"Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity\" \/><\/a><\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>matcat<\/p>\n","protected":false},"author":8,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[78],"tags":[],"class_list":["post-21927","post","type-post","status-publish","format-standard","hentry","category-5_kt-seminars"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/21927","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/users\/8"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/comments?post=21927"}],"version-history":[{"count":7,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/21927\/revisions"}],"predecessor-version":[{"id":22103,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/21927\/revisions\/22103"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=21927"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=21927"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=21927"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}