title: Antiferromagnetic Stabilization in the Ti8O12 Cluster.
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.
authors.affiliation: Department of Problems of Physics and Energetics, Moscow Institute of Physics and Technology, 9 Institutskiy Land, Dolgoprudny city, Russia. yuxiaohu950203@126.com.
authors.forename: Xiaohu
authors.initials: X
authors.lastname: Yu
authors.affiliation: Department of Problems of Physics and Energetics, Moscow Institute of Physics and Technology, 9 Institutskiy Land, Dolgoprudny city, Russia.|Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel St., 143026, Russia.|Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York, 11794, USA.|International Center for Materials Discovery, School of Materials Science, Northwestern Polytechnical University, Xi'an, 720072, China.
authors.forename: Artem R
authors.initials: AR
authors.lastname: Oganov
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322, USA.
authors.forename: Ivan A
authors.initials: IA
authors.lastname: Popov
authors.affiliation: Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York, 11794, USA.
authors.forename: Guangrui
authors.initials: G
authors.lastname: Qian
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322, USA.
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev
keywords: NBO analysis; Ti8O12; antiferromagnetic stabilization; chemical bonding; titanium clusters