{"id":350,"date":"2021-07-21T12:00:00","date_gmt":"2021-07-21T16:00:00","guid":{"rendered":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/?p=350"},"modified":"2024-05-02T14:08:54","modified_gmt":"2024-05-02T18:08:54","slug":"le-et-al-2021","status":"publish","type":"post","link":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/le-et-al-2021\/","title":{"rendered":"On\u00a0stabilizing\u00a0spin\u00a0crossover\u00a0molecule\u00a0[Fe(tBu2qsal)2]\u00a0on\u00a0suitable\u00a0supports:\u00a0insights\u00a0from\u00a0ab\u00a0initio\u00a0studies"},"content":{"rendered":"\n<p><\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full is-resized\"><img decoding=\"async\" width=\"797\" height=\"844\" data-src=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2024\/05\/cmac0bebf1_hr.jpg\" alt=\"3d molecular structure of an iron complex featuring iron (fe) atom in blue connected to surrounding nitrogen (n) and oxygen (o) atoms, displayed in a lattice-like configuration with stick bonds.\" class=\"wp-image-351 lazyload\" style=\"--smush-placeholder-width: 797px; --smush-placeholder-aspect-ratio: 797\/844;width:auto;height:300px\" data-srcset=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2024\/05\/cmac0bebf1_hr.jpg 797w, https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2024\/05\/cmac0bebf1_hr-283x300.jpg 283w, https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2024\/05\/cmac0bebf1_hr-768x813.jpg 768w\" data-sizes=\"(max-width: 797px) 100vw, 797px\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" \/><\/figure>\n<\/div>\n\n\n<p><\/p>\n\n\n\n<p>Au(111) is one of the substrates often used for supporting spin crossover (SCO) molecules, partly because of its inertness and partly because it is conducting. Using density functional theory based calculations of [Fe(tBu<sub>2<\/sub>qsal)<sub>2<\/sub>] SCO molecules adsorbed on the Au(111) surface, we show that while Au(111) may not be a suitable support for the molecule, it may be so for a monolayer (ML) of molecules. While, physisorption of [Fe(tBu<sub>2<\/sub>qsal)<sub>2<\/sub>] on Au(111) leads to electron transfer from the highest occupied molecular orbital to the substrate, electron transfer is minimal for a ML of [Fe(tBu<sub>2<\/sub>qsal)<sub>2<\/sub>] on Au(111), causing only negligible changes in the electronic structure and magnetic moment of the molecules. Furthermore, a small difference in energy between the ferromagnetic and antiferromagnetic configurations of the molecules in the ML indicates a weak magnetic coupling between the molecules. These results suggest Au(111) as a plausible support for a ML of [Fe(tBu<sub>2<\/sub>qsal)<sub>2<\/sub>], making such a molecular assembly suitable for electronic and spin transport applications. As for [Fe(tBu<sub>2<\/sub>qsal)<sub>2<\/sub>] SCO molecules themselves, we find hexagonal boron nitride (<em>h<\/em>-BN) to be a viable support for them, as there is hardly any charge transfer, while graphene displays stronger interaction with the molecule (than\u00a0<em>h<\/em>-BN does) resulting in charge transfer from the molecule to graphene.<br><br>This work was published in <strong>\u00a0<\/strong>Journal\u00a0of\u00a0Physics:\u00a0Condensed\u00a0Matter.<br>[D.\u00a0Le,\u00a0T.\u00a0Jiang,\u00a0M.\u00a0Gakiya-Teruya,\u00a0M.\u00a0Shatruk,\u00a0and\u00a0<strong>T. S.\u00a0Rahman<\/strong>,<em>\u00a0&#8220;<\/em>On\u00a0stabilizing\u00a0spin\u00a0crossover\u00a0molecule\u00a0[Fe(tBu2qsal)2]\u00a0on\u00a0suitable\u00a0supports:\u00a0insights\u00a0from\u00a0ab\u00a0initio\u00a0studies,&#8221;<strong>\u00a0<\/strong>Journal\u00a0of\u00a0Physics:\u00a0Condensed\u00a0Matter\u00a033,\u00a0385201\u00a0(2021).\u00a0<a href=\"https:\/\/doi.org\/10.1088\/1361-648x\/ac0beb\">https:\/\/doi.org\/10.1088\/1361-648x\/ac0beb<\/a>]<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Au(111) is one of the substrates often used for supporting spin crossover (SCO) molecules, partly because of its inertness and partly because it is conducting. Using density functional theory based calculations of [Fe(tBu2qsal)2] SCO molecules adsorbed on the Au(111) surface, we show that while Au(111) may not be a suitable support for the molecule, it &#8230; <a title=\"On\u00a0stabilizing\u00a0spin\u00a0crossover\u00a0molecule\u00a0[Fe(tBu2qsal)2]\u00a0on\u00a0suitable\u00a0supports:\u00a0insights\u00a0from\u00a0ab\u00a0initio\u00a0studies\" class=\"read-more\" href=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/le-et-al-2021\/\" aria-label=\"Read more about On\u00a0stabilizing\u00a0spin\u00a0crossover\u00a0molecule\u00a0[Fe(tBu2qsal)2]\u00a0on\u00a0suitable\u00a0supports:\u00a0insights\u00a0from\u00a0ab\u00a0initio\u00a0studies\">Read more<\/a><\/p>\n","protected":false},"author":92,"featured_media":0,"comment_status":"off","ping_status":"off","sticky":false,"template":"","format":"standard","meta":{"footnotes":"","_links_to":"","_links_to_target":""},"categories":[4],"tags":[],"class_list":["post-350","post","type-post","status-publish","format-standard","hentry","category-home-slider"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.2 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>On\u00a0stabilizing\u00a0spin\u00a0crossover\u00a0molecule\u00a0[Fe(tBu2qsal)2]\u00a0on\u00a0suitable\u00a0supports:\u00a0insights\u00a0from\u00a0ab\u00a0initio\u00a0studies - Professor Talat S. Rahman<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/le-et-al-2021\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"On\u00a0stabilizing\u00a0spin\u00a0crossover\u00a0molecule\u00a0[Fe(tBu2qsal)2]\u00a0on\u00a0suitable\u00a0supports:\u00a0insights\u00a0from\u00a0ab\u00a0initio\u00a0studies - Professor Talat S. Rahman\" \/>\n<meta property=\"og:description\" content=\"Au(111) is one of the substrates often used for supporting spin crossover (SCO) molecules, partly because of its inertness and partly because it is conducting. Using density functional theory based calculations of [Fe(tBu2qsal)2] SCO molecules adsorbed on the Au(111) surface, we show that while Au(111) may not be a suitable support for the molecule, it ... 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