Dipole-Induced Band-Gap Reduction in an Inorganic Cage

Yaokang Lv, Jun Cheng* (Corresponding Author), Alexander Steiner, Lihua Gan, Dominic S. Wright (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

80 Citations (Scopus)


Metal-doped polyoxotitanium cages are a developing class of inorganic compounds which can be regarded as nano- and sub-nano sized molecular relatives of metal-doped titania nanoparticles. These species can serve as models for the ways in which dopant metal ions can be incorporated into metal-doped titania (TiO2), a technologically important class of photocatalytic materials with broad applications in devices and pollution control. In this study a series of cobalt(II)-containing cages in the size range ca. 0.7–1.3 nm have been synthesized and structurally characterized, allowing a coherent study of the factors affecting the band gaps in well-defined metal-doped model systems. Band structure calculations are consistent with experimental UV/Vis measurements of the TixOy absorption edges in these species and reveal that molecular dipole moment can have a profound effect on the band gap. The observation of a dipole-induced band-gap decrease mechanism provides a potentially general design strategy for the formation of low band-gap inorganic cages.
Original languageEnglish
Pages (from-to)1934-1938
Number of pages5
JournalAngewandte Chemie International Edition
Issue number7
Early online date21 Jan 2014
Publication statusPublished - 10 Feb 2014

Bibliographical note

Funding Information
China Scholarship Council
The EU (ERC‐Advanced Investigator Award
NSFC. Grant Number: 21273163
Emmanuel College (Cambridge)


  • Bandlücken
  • Cobalt
  • Polyoxometallate
  • Strukturaufklärung
  • Titan


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