{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T14:28:04Z","timestamp":1774276084197,"version":"3.50.1"},"reference-count":58,"publisher":"Wiley","issue":"13","license":[{"start":{"date-parts":[[2008,4,23]],"date-time":"2008-04-23T00:00:00Z","timestamp":1208908800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2008,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The chemical bonding and the electronic band structures of two isoelectronic and isostructural Zintl compounds, Sr<jats:sub>11<\/jats:sub>Cd<jats:sub>6<\/jats:sub>Sb<jats:sub>12<\/jats:sub> and Ba<jats:sub>11<\/jats:sub>Cd<jats:sub>6<\/jats:sub>Sb<jats:sub>12<\/jats:sub>, have been studied on the basis of the density\u2010functional theory (DFT) using the tight\u2010binding linear\u2010muffin\u2010tin\u2010orbital (TB\u2010LMTO\u2010ASA) approach and the local\u2010density approximation (LDA). These results reveal that the classic Zintl reasoning and the concept of two\u2010center two\u2010electron bonds cannot explain the subtleties of this complex structure type. The computations also suggest that the antimony dimers present in these structures play an important role and allow for a greater flexibility in optimization of the bonding with the surrounding <jats:italic>d<\/jats:italic>\u2010metal atoms. \u00a9 2008 Wiley Periodicals, Inc. J Comput Chem 2008<\/jats:p>","DOI":"10.1002\/jcc.20983","type":"journal-article","created":{"date-parts":[[2008,4,23]],"date-time":"2008-04-23T14:26:13Z","timestamp":1208960773000},"page":"2125-2133","source":"Crossref","is-referenced-by-count":40,"title":["Are Ba<sub>11<\/sub>Cd<sub>6<\/sub>Sb<sub>12<\/sub> and Sr<sub>11<\/sub>Cd<sub>6<\/sub>Sb<sub>12<\/sub> Zintl phases or not? A density\u2010functional theory study"],"prefix":"10.1002","volume":"29","author":[{"given":"Sheng\u2010Qing","family":"Xia","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Svilen","family":"Bobev","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2008,4,23]]},"reference":[{"key":"e_1_2_6_2_2","volume-title":"Chemistry, Structure and Bonding in Zintl Phases and Ions","author":"Kauzlarich S. 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