{"id":138,"date":"2022-03-15T14:52:37","date_gmt":"2022-03-15T18:52:37","guid":{"rendered":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/?p=138"},"modified":"2022-03-15T15:37:28","modified_gmt":"2022-03-15T19:37:28","slug":"toward-an-understanding-of-ligand-selectivity-in-nanocluster-synthesis","status":"publish","type":"post","link":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/toward-an-understanding-of-ligand-selectivity-in-nanocluster-synthesis\/","title":{"rendered":"Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis"},"content":{"rendered":"\n<div class=\"wp-block-image\"><figure class=\"alignright size-full\"><img decoding=\"async\" width=\"297\" height=\"250\" data-src=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2022\/03\/Screen-Shot-2022-03-15-at-2.50.50-PM.png\" alt=\"L3 L5 L10 spacer flexibility selectivity\" class=\"wp-image-140 lazyload\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" style=\"--smush-placeholder-width: 297px; --smush-placeholder-aspect-ratio: 297\/250;\" \/><\/figure><\/div>\n\n\n\n<p>We performed scalar relativistic density functional theory (DFT) calculations using the projector augmented wave scheme (PAW) to examine the reactivity and selectivity of diphosphine ligands L<sup>M<\/sup>, with the formula PH<sub>2<\/sub>(CH<sub>2<\/sub>)<sub>M<\/sub>PH<sub>2<\/sub>&nbsp;(spacer M = 3, 5), toward small-sized cationic Au<sub>n<\/sub>&nbsp;(n = 7-11) nanoclusters. By isolating the ligand-induced contribution to the stability condition, we show that such interaction selectively stabilizes the cationic Au<sub>11<\/sub>&nbsp;cluster. Furthermore, we find that L<sup>5<\/sup><\/p>\n\n\n\n<p>This work has been reported on the Journal Of Physical Chemistry C [S. Hong, G. Shafai, M. Bertino, and T. S. Rahman,&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/full\/10.1021\/jp201723b\" target=\"_blank\" rel=\"noreferrer noopener\">J. Phys. Chem. C&nbsp;<strong>115<\/strong>&nbsp;14478 (2011)<\/a>]<\/p>\n","protected":false},"excerpt":{"rendered":"<p>We performed scalar relativistic density functional theory (DFT) calculations using the projector augmented wave scheme (PAW) to examine the reactivity and selectivity of diphosphine ligands LM, with the formula PH2(CH2)MPH2&nbsp;(spacer M = 3, 5), toward small-sized cationic Aun&nbsp;(n = 7-11) nanoclusters. By isolating the ligand-induced contribution to the stability condition, we show that such interaction &#8230; <a title=\"Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis\" class=\"read-more\" href=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/toward-an-understanding-of-ligand-selectivity-in-nanocluster-synthesis\/\" aria-label=\"Read more about Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis\">Read more<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":"","_links_to":"","_links_to_target":""},"categories":[4],"tags":[],"class_list":["post-138","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>Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis - 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\/toward-an-understanding-of-ligand-selectivity-in-nanocluster-synthesis\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis - Professor Talat S. Rahman\" \/>\n<meta property=\"og:description\" content=\"We performed scalar relativistic density functional theory (DFT) calculations using the projector augmented wave scheme (PAW) to examine the reactivity and selectivity of diphosphine ligands LM, with the formula PH2(CH2)MPH2&nbsp;(spacer M = 3, 5), toward small-sized cationic Aun&nbsp;(n = 7-11) nanoclusters. By isolating the ligand-induced contribution to the stability condition, we show that such interaction ... Read more\" \/>\n<meta property=\"og:url\" content=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/toward-an-understanding-of-ligand-selectivity-in-nanocluster-synthesis\/\" \/>\n<meta property=\"og:site_name\" content=\"Professor Talat S. 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