Te-Te Bonding in Copper Tellurides

Seeyearl Seong, Thomas A. Albright, Xiang Zhang, Mercouri Kanatzidis

Research output: Contribution to journalArticle

19 Citations (Scopus)


Tight binding calculations at the extended Hückel level have been used to study the bonding in NaCuTe, K2Cu5Te5, and CuTe. NaCuTe is predicted to be a semiconductor with the lowest band gap at Γ. The highest filled orbitals are tellurium centered, and the lowest unoccupied orbitals are derived from Cu s. K2Cu5Te5 is metallic; the holes at the Fermi level are Te py based (parallel to the a direction) and are delocalized equally over the three different Te sites. The reduction of K2Cu5Te5 by one electron is not expected to yield a semiconductor; a structural distortion is anticipated which will break Te-Te bonds. CuTe is predicted to be also metallic at the experimentally established geometry. An alternative structure where Te-Te bond pairing occurs has been optimized and found to be at a slightly lower energy than the experimental one. This pairing is predicted to open a band gap. However, experiment shows no evidence for a metal insulator transition down to S K. The reasons for why the extended Hückel method fails to correctly order these two structures in terms of energy are probed.

Original languageEnglish
Pages (from-to)7287-7293
Number of pages7
JournalJournal of the American Chemical Society
Issue number16
Publication statusPublished - Aug 1 1994

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Fingerprint Dive into the research topics of 'Te-Te Bonding in Copper Tellurides'. Together they form a unique fingerprint.

  • Cite this