Global Optimization of 8–10 Atom Palladium–Iridium Nanoalloys at the DFT Level

215 5 818 2 4755 document 818 J_Davis_2014_1.zip application/zip bb57c1369b20301546aa06c730189544 MD5 25005444 2018-08-14 13:32:20 http://edata.bham.ac.uk/215/1/J_Davis_2014_1.zip 215 1 1 application/zip archive public cc_by_4

J_Davis_2014_1.zip

data archive 41 disk0/00/00/02/15 2018-08-14 14:36:48 2018-08-14 14:36:58 2018-08-14 14:36:48 data_collection 214 show duplicate_title_214 duplicate_title Duplicate title to <a href="http://edata.bham.ac.uk/view/creators/Davis=3AJack_B=2E_A=2E=3A=3A.html">Davis, Jack B. A.</a> and <a href="http://edata.bham.ac.uk/view/creators/Horswell=3ASarah_L=2E=3A=3A.html">Horswell, Sarah L.</a> and <a href="http://edata.bham.ac.uk/view/creators/Johnston=3ARoy_L=2E=3A=3A.html">Johnston, Roy L.</a> (2013). <a href="http://edata.bham.ac.uk/cgi/users/home?screen=EPrint::View&eprintid=214"><xhtml:em xmlns:xhtml="http://www.w3.org/1999/xhtml">Global Optimization of 8–10 Atom Palladium–Iridium Nanoalloys at the DFT Level.</xhtml:em></a> University of Birmingham. DataSet. <a href="https://doi.org/10.25500/eData.bham.00000214" target="_blank">https://doi.org/10.25500/eData.bham.00000214</a>. 2018-09-14 01:30:06 discovered 1 Davis Jack B. A. Horswell Sarah L. s.l.horswell@bham.ac.uk 0000-0001-9079-8551 Johnston Roy L. r.l.johnston@bham.ac.uk 0000-0003-4019-9280 Global Optimization of 8–10 Atom Palladium–Iridium Nanoalloys at the DFT Level 10col_ephy The global optimization of PdnIr(N–n) N = 8–10 clusters has been performed using the Birmingham Cluster Genetic Algorithm (BCGA). Structures were evaluated directly using density functional theory (DFT), which has allowed the identification of Ir and Ir-rich PdIr cubic global minima, displaying a strong tendency to segregate. The ability of the searches to find the putative global minimum has been assessed using a homotop search method, which shows a high degree of success. The role of spin in the system has been considered through a series of spin-restricted reoptimizations of BCGA-DFT minima. The preferred spin of the clusters is found to vary widely with composition, showing no overall trend in lowest-energy multiplicities. 2013-12-13 published University of Birmingham 10.25500/eData.bham.00000215 DataPaper research-data@contacts.bham.ac.uk School of Chemistry epsrc EP/J010804/1 EP/F067496 EP/K000128/1 na na na TRUE Lead author Johnston Roy L. r.l.johnston@bham.ac.uk en