Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters

doi:10.1021/acs.jpcc.8b10035

	Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters
	Jiang, Ling 5,6; Wende, Torsten 5; Nguyen, Minh Tho 1; Asmis, Knut R.5; Janssens, Ewald 3,4; Pham, Le Nhan 1,2; Claes, Pieterjan 3,4; Lievens, Peter 3,4
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2018-12-06
卷号	122 期号:48 页码:27640-27647
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.8b10035
通讯作者	Nguyen, Minh Tho(minh.nguyen@kuleuven.be) ; Janssens, Ewald(ewald.janssens@kuleuven.be)
英文摘要	The physical and chemical properties of transition metal oxide particles result from the subtle interplay between atomic ordering and electronic structure, the latter being determined by a complex interaction between the partially filled d subshell of the transition metal atoms and the oxygen 2p orbitals. In this article, the geometric ground state structures of several experimentally synthesized cationic chromium oxide clusters CrmOn+ (m = 2, 3, 4; n <= m) are characterized through infrared photodissociation spectroscopy on cluster-rare gas atom complexes in combination with quantum chemical calculations. Computational analysis of the electronic and magnetic properties of the identified isomers demonstrated that the magnetic configuration of the clusters varies with the size and oxidation state. Superexchange interaction causes ferromagnetic coupling in Cr2O2+ and Cr3O3+, while 3d-3d bonding-like interaction between two chromium atoms underlies ferrimagnetic behavior in Cr3O+, Cr3O2+, and Cr4O4+. The highest possible total magnetic moments are obtained in suboxides that have Cr-O-Cr bridges with a unique oxygen atom between each pair of Cr atoms. The addition of more oxygen atoms enhances the delocalization of the Cr 3d electrons and reduces the magnetic moment.
资助项目	Research Foundation - Flanders (FWO project)[G.0B41.15N] ; KU Leuven Research Council[C14/18/073]
WOS关键词	INFRARED-SPECTROSCOPY ; PHOTOELECTRON-SPECTROSCOPY ; VIBRATIONAL SPECTROSCOPY ; ELECTRONIC-STRUCTURE ; CORRELATION-ENERGY ; SPIN POLARIZATION ; BASIS-SETS ; TRANSITION ; CR2ON ; CR
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000452693300057
资助机构	Research Foundation - Flanders (FWO project) ; Research Foundation - Flanders (FWO project) ; KU Leuven Research Council ; KU Leuven Research Council ; Research Foundation - Flanders (FWO project) ; Research Foundation - Flanders (FWO project) ; KU Leuven Research Council ; KU Leuven Research Council ; Research Foundation - Flanders (FWO project) ; Research Foundation - Flanders (FWO project) ; KU Leuven Research Council ; KU Leuven Research Council ; Research Foundation - Flanders (FWO project) ; Research Foundation - Flanders (FWO project) ; KU Leuven Research Council ; KU Leuven Research Council
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166432]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Nguyen, Minh Tho; Janssens, Ewald
作者单位	1.Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium 2.Univ Dalat, Dept Chem, Da Lat 670000, Vietnam 3.Katholieke Univ Leuven, Lab Solid State Phys & Magnetism, Celestijnenlaan 200D, B-3001 Leuven, Belgium 4.Katholieke Univ Leuven, Dept Phys & Astron, Celestijnenlaan 200D, B-3001 Leuven, Belgium 5.Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, Linnestr 2, D-04103 Leipzig, Germany 6.Chinese Acad Sci, State Key Lab Mol React Dynam, Collaborat Innovat Ctr Chem Energy & Mat, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Jiang, Ling,Wende, Torsten,Nguyen, Minh Tho,et al. Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(48):27640-27647.
APA	Jiang, Ling.,Wende, Torsten.,Nguyen, Minh Tho.,Asmis, Knut R..,Janssens, Ewald.,...&Lievens, Peter.(2018).Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters.JOURNAL OF PHYSICAL CHEMISTRY C,122(48),27640-27647.
MLA	Jiang, Ling,et al."Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters".JOURNAL OF PHYSICAL CHEMISTRY C 122.48(2018):27640-27647.