Influence of [VO4]3- Bridges on Magnetic Coupling in Ba2V3O9 Studied by Molecular Orbital Calculations

被引：0

作者：

Kang, Dae-Bok ^{[1
]}

机构：

[1] Kyungsung Univ, Dept Chem, Pusan 608736, South Korea

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2012年 / 33卷 / 07期

关键词：

Vanadyl vanadate; Magnetic coupling; Extended Huckel calculations; BINUCLEAR COPPER(II) COMPLEXES; CRYSTAL-STRUCTURE; BAND-STRUCTURE; VANADATE; DIMER;

D O I：

10.5012/bkcs.2012.33.7.2341

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A molecular orbital study is presented of the magnetic coupling in the one-dimensional vanadium oxide Ba2V3O9 with a bridge formed by two different types of VO4 tetrahedra. The concept of complementary versus counter-complementary effect has been used to explain the structural origin of the magnetic behavior of the compound. Namely, the observed antiferromagnetic coupling is dominated by the orbital complementarity of the V(1) tetrahedra sharing only one oxygen corner with two adjacent VO6 octahedra. The second type of V(2) tetrahedra does not provide a noticeable contribution to the magnetic coupling due to the orbital counter-complementarity of the bridging ligand.

引用

页码：2341 / 2344

页数：4

共 13 条

[1] Crystal structure and characterization of Ba2V3O9: A vanadyl(IV) vanadate containing rutile-like chains of VO6 octahedra [J].

Dhaussy, AC ;

Abraham, F ;

Mentre, O ;

Steinfink, H .

JOURNAL OF SOLID STATE CHEMISTRY, 1996, 126 (02) :328-335

[2] ORBITAL INTERACTIONS IN METAL DIMER COMPLEXES [J].

HAY, PJ ;

THIBEAULT, JC ;

HOFFMANN, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (17) :4884-4899

[3] Sr2V3O9 and Ba2V3O9:: Quasi-one-dimensional spin-systems with an anomalous low temperature susceptibility -: art. no. 174417 [J].

Kaul, EE ;

Rosner, H ;

Yushankhai, V ;

Sichelschmidt, J ;

Shpanchenko, RV ;

Geibel, C .

PHYSICAL REVIEW B, 2003, 67 (17)

[4] FURTHER INSIGHT INTO MAGNETOSTRUCTURAL CORRELATIONS IN BINUCLEAR COPPER(II) SPECIES RELATED TO METHEMOCYANIN - X-RAY CRYSTAL-STRUCTURE OF A 1,2-MU-NITRITO COMPLEX [J].

MCKEE, V ;

ZVAGULIS, M ;

REED, CA .

INORGANIC CHEMISTRY, 1985, 24 (19) :2914-2919

[5] HEMOCYANIN MODELS - SYNTHESIS, STRUCTURE, AND MAGNETIC-PROPERTIES OF A BINUCLEATING COPPER(II) SYSTEM [J].

MCKEE, V ;

ZVAGULIS, M ;

DAGDIGIAN, JV ;

PATCH, MG ;

REED, CA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (17) :4765-4772

[6] PREPARATION AND CRYSTAL-STRUCTURE OF A BINUCLEAR COPPER(II) COMPLEX BRIDGED BY AN ALKOXO-OXYGEN ATOM AND AN ACETATE ION [J].

NISHIDA, Y ;

TAKEUCHI, M ;

TAKAHASHI, K ;

KIDA, S .

CHEMISTRY LETTERS, 1983, (12) :1815-1818

[7] ORBITAL COMPLEMENTARY AND COUNTERCOMPLEMENTARY EFFECTS IN SUPEREXCHANGE INTERACTION THROUGH HETEROBRIDGES IN BINUCLEAR COPPER(II) COMPLEXES [J].

NISHIDA, Y ;

TAKEUCHI, M ;

TAKAHASHI, K ;

KIDA, S .

CHEMISTRY LETTERS, 1985, (05) :631-634

[8] CRYSTAL-STRUCTURES AND MAGNETISM OF BINUCLEAR COPPER(II) COMPLEXES WITH ALKOXIDE BRIDGES - IMPORTANCE OF ORBITAL COMPLEMENTARITY IN SPIN COUPLING THROUGH 2 DIFFERENT BRIDGING GROUPS [J].

NISHIDA, Y ;

KIDA, S .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1986, (12) :2633-2640

[9] First-principles study of the interaction between paramagnetic V4+ centers through formally magnetically inactive VO4 tetrahedra in the quasi-one-dimensional spin systems Sr2V3O9 and Ba2V3O9 [J].

Rodriguez-Fortea, Antonio ;

Llunell, Miquel ;

Alemany, Pere ;

Canadell, Enric .

PHYSICAL REVIEW B, 2010, 82 (13)

[10] Vanadate family as spin-gap systems [J].

Ueda, Y .

CHEMISTRY OF MATERIALS, 1998, 10 (10) :2653-2664

← 1 2 →