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Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster
Author(s) -
Yu Xiaohu,
Oganov Artem R.,
Popov Ivan A.,
Qian Guangrui,
Boldyrev Alexander I.
Publication year - 2016
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201508439
Subject(s) - antiferromagnetism , cluster (spacecraft) , electron , chemical bond , electron localization function , molecular orbital , density functional theory , crystallography , materials science , condensed matter physics , molecule , atomic physics , physics , chemistry , computational chemistry , quantum mechanics , computer science , programming language
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high‐symmetry geometric structure of the bare Ti 8 O 12 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 Ti 8 O 12 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 Ti 8 O 12 is thus an unusual molecule stabilized by d‐orbital antiferromagnetic coupling.