{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,18]],"date-time":"2026-01-18T13:04:48Z","timestamp":1768741488303,"version":"3.49.0"},"reference-count":52,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2023,1,5]],"date-time":"2023-01-05T00:00:00Z","timestamp":1672876800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100005739","name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","doi-asserted-by":"publisher","award":["DGAPA-PAPIIT IA202521"],"award-info":[{"award-number":["DGAPA-PAPIIT IA202521"]}],"id":[{"id":"10.13039\/501100005739","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2023,4,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Semiconductors are essential for modern life since they are the basis of many current technologies that are related to better living standards. Some of them, characterized by the periodic assembling of metal cyanides with filled d\u2010shell (nd<jats:sup>10<\/jats:sup>) constitute an interesting series of cyanide\u2010based coordination polymers with physical properties such like anomalous anisotropic thermal expansion and quantum confinement effects related to the polymer's width that can be exploited for technological applications. Herein, the electronic structure of nd<jats:sup>10<\/jats:sup> metal cyanide\u2010based systems were studied both experimentally and through Density Functional Theory. The band gap found for one\u2010dimensional (1D) \u2212M\u2212C\u2261N\u2212 (M=Cu, Ag, Au) and tetrahedral M\u2212(C\u2261N)<jats:sub>2<\/jats:sub> (M=Zn, Cd, Hg) systems can be attributed to Laporte\u2010allowed \u03c0<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202200799-math-0001.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202200799:cphc202200799-math-0001\"\/>\n\u03c0* (Metal to Ligand Charge Transfer mechanism) combined with metal center (d<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202200799-math-0002.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202200799:cphc202200799-math-0002\"\/>\ns,p) electronic transitions. Aurophilic bonding was found on the AuCN structure, and a new forbidden electronic transition associated to its band gap is reported. Computed effective and reduced masses from carriers revealed that carrier mobility and quantum confinement effects are greater in 1D systems.<\/jats:p>","DOI":"10.1002\/cphc.202200799","type":"journal-article","created":{"date-parts":[[2022,12,12]],"date-time":"2022-12-12T10:20:52Z","timestamp":1670840452000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["An Insight into nd10 Metal Cyanide\u2010based Coordination Polymers Through ab\u2010initio Calculations: Electronic Properties and Optical Response"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7091-3791","authenticated-orcid":false,"given":"Rodrigo","family":"Mojica","sequence":"first","affiliation":[{"name":"Centro de Investigaci\u00f3n en Ciencia Aplicada y Tecnolog\u00eda Avanzada \u2013 Unidad Legaria Instituto Polit\u00e9cnico Nacional  Legaria 694, M. 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