Are Ba11Cd6Sb12 and Sr11Cd6Sb12 Zintl phases or not? A density-functional theory study

✍ Scribed by Sheng-Qing Xia; Svilen Bobev

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 368 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20983

✦ Synopsis

Abstract

The chemical bonding and the electronic band structures of two isoelectronic and isostructural Zintl compounds, Sr~11~Cd~6~Sb~12~ and Ba~11~Cd~6~Sb~12~, have been studied on the basis of the density‐functional theory (DFT) using the tight‐binding linear‐muffin‐tin‐orbital (TB‐LMTO‐ASA) approach and the local‐density approximation (LDA). These results reveal that the classic Zintl reasoning and the concept of two‐center two‐electron 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 d‐metal atoms. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008