Antiferromagnetic Stabilization in the Ti8O12 Cluster. Issue 5 (15th December 2015)

• Record Type: Journal Article
• Authors: Yu, Xiaohu; Oganov, Artem R.; Popov, Ivan A.; Qian, Guangrui; Boldyrev, Alexander I.
• Is Part Of: Angewandte Chemie international edition. Volume 55:Issue 5(2016)
• Page Start: 1699
• Page End: 1703
• Publication Date: 2015-12-15
• Subjects: antiferromagnetic stabilization -- chemical bonding -- NBO analysis -- Ti8O12 -- titanium clusters; Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201508439
• Languages: English
• ISSNs: 1433-7851

Abstract

Abstract: Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high‐symmetry geometric structure of the bare Ti8 O12 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 Ti8 O12 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 Ti8 O12 is thus an unusual molecule stabilized by d‐orbital antiferromagnetic coupling. Abstract : A high‐symmetry geometric structure of the bare Ti8 O12 cluster was calculated and found to be in excellent agreement with experimental results. The origin of the stability is a unique chemical bonding where eight electrons of Ti atoms interact with each other in antiferromagnetic fashion to lower the total energy of the system. The bare Ti8 O12 is thus an unusual molecule stabilized by d‐orbital antiferromagnetic coupling.