Antiferromagnetic Stabilization in the Ti8O12 Cluster

Xiaohu Yu, Artem R. Oganov, Ivan A. Popov, Guangrui Qian, Alexander I. Boldyrev

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of the bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, in which O atoms are at midpoints of all of its edges, in excellent agreement with experimental results. Using natural bond orbital analysis, adaptive natural density partitioning algorithm, electron localization function, and partial charge plots, we find the origin of the particular stability of bare Ti8O12 cluster: unique chemical bonding where eight electrons of Ti atoms interacting with each other in antiferromagnetic fashion to lower the total energy of the system. The bare Ti8O12 is thus an unusual molecule stabilized by d-orbital antiferromagnetic coupling.

Original languageEnglish
Pages (from-to)1699-1703
Number of pages5
JournalAngewandte Chemie - International Edition
Volume55
Issue number5
DOIs
Publication statusPublished - 26 Jan 2016

Keywords

  • antiferromagnetic stabilization
  • chemical bonding
  • NBO analysis
  • TiO
  • titanium clusters

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