Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

被引：33

作者：

Vonci, Michele ^{[1
]}

Giansiracusa, Marcus J. ^{[1
]}

Gable, Robert W. ^{[1
]}

Van den Heuvel, Willem ^{[1
]}

Latham, Kay ^{[2
]}

Moubaraki, Boujemaa ^{[3
]}

Murray, Keith S. ^{[3
]}

Yu, Dehong ^{[4
]}

Mole, Richard A. ^{[4
]}

Soncini, Alessandro ^{[1
]}

Boskovic, Colette ^{[1
]}

机构：

[1] Univ Melbourne, Sch Chem, Melbourne, Vic 3010, Australia

[2] RMIT Univ, Sch Appl Sci, Melbourne, Vic 3001, Australia

[3] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia

[4] Australian Nucl Sci & Technol Org, Bragg Inst, Locked Bag 2001, Kirrawee Dc, NSW 2232, Australia

来源：

CHEMICAL COMMUNICATIONS | 2016年 / 52卷 / 10期

基金：

澳大利亚研究理事会;

关键词：

RATIONAL DESIGN; ION MAGNETS; COMPLEXES; ELEMENTS;

D O I：

10.1039/c5cc07541f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio calculations carried out on the Tb analogue of the single-molecule magnet family Na-9[Ln(W5O18)(2)] (Ln = Nd, Gd, Ho and Er) have allowed interpretation of the inelastic neutron scattering spectra. The combined experimental and theoretical approach sheds new light on the sensitivity of the electronic structure of the Tb(III) ground and excited states to small structural distortions from axial symmetry, thus revealing the subtle relationship between molecular geometry and magnetic properties of the two isostructural species that comprise the sample.

引用

页码：2091 / 2094

页数：4

共 26 条

[1] Mononuclear lanthanide single-molecule magnets based on polyoxometalates [J].

AlDamen, Murad A. ;

Clemente-Juan, Juan M. ;

Coronado, Eugenio ;

Marti-Gastaldo, Carlos ;

Gaita-Arino, Alejandro .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (28) :8874-+

[2] Mononuclear Lanthanide Single Molecule Magnets Based on the Polyoxometalates [Ln(W5O18)2]9- and [Ln(β2-SiW11O39)2]13- (LnIII = Tb, Dy, Ho, Er, Tm, and Yb) [J].

AlDamen, Murad A. ;

Cardona-Serra, Salvador ;

Clemente-Juan, Juan M. ;

Coronado, Eugenio ;

Gaita-Arino, Alejandro ;

Marti-Gastaldo, Carlos ;

Luis, Fernando ;

Montero, Oscar .

INORGANIC CHEMISTRY, 2009, 48 (08) :3467-3479

[3] Construction of a General Library for the Rational Design of Nanomagnets and Spin Qubits Based on Mononuclear f-Block Complexes. The Polyoxometalate Case [J].

Baldovi, Jose J. ;

Clemente-Juan, Juan M. ;

Coronado, Eugenio ;

Duan, Yan ;

Gaita-Arino, Alejandro ;

Gimenez-Saiz, Carlos .

INORGANIC CHEMISTRY, 2014, 53 (18) :9976-9980

[4] Rational Design of Single-Ion Magnets and Spin Qubits Based on Mononuclear Lanthanoid Complexes [J].

Baldovi, Jose J. ;

Cardona-Serra, Salvador ;

Clemente-Juan, Juan M. ;

Coronado, Eugenio ;

Gaita-Arino, Alejandro ;

Palii, Andrew .

INORGANIC CHEMISTRY, 2012, 51 (22) :12565-12574

[5] Synthesis and Structural Characterization of the Yttrium Containing Isopolytungstate [YW10O36]9- [J].

Barsukova, Maria ;

Dickman, Michael H. ;

Visser, Elena ;

Mal, Sib Sankar ;

Kortz, Ulrich .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2008, 634 (12-13) :2423-2427

[6] Molecular spin clusters:: New synthetic approaches and neutron scattering studies [J].

Basler, R ;

Boskovic, C ;

Chaboussant, G ;

Güdel, HU ;

Murrie, M ;

Ochsenbein, ST ;

Sieber, A .

CHEMPHYSCHEM, 2003, 4 (09) :910-926

[7] Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation [J].

Chibotaru, L. F. ;

Ungur, L. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (06)

[8] Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing [J].

Clemente-Juan, Juan M. ;

Coronado, Eugenio ;

Gaita-Arino, Alejandro .

CHEMICAL SOCIETY REVIEWS, 2012, 41 (22) :7464-7478

[9] Exchange Interactions at the Origin of Slow Relaxation of the Magnetization in {TbCu3} and {DyCu3} Single-Molecule Magnets [J].

Kettles, Fraser J. ;

Milway, Victoria A. ;

Tuna, Floriana ;

Valiente, Rafael ;

Thomas, Lynne H. ;

Wernsdorfer, Wolfgang ;

Ochsenbein, Stefan T. ;

Murrie, Mark .

INORGANIC CHEMISTRY, 2014, 53 (17) :8970-8978

[10] Hyperfine structure of magnetic excitations in a Tb-based single-molecule magnet studied by high-resolution neutron spectroscopy [J].

Kofu, M. ;

Yamamuro, O. ;

Kajiwara, T. ;

Yoshimura, Y. ;

Nakano, M. ;

Nakajima, K. ;

Ohira-Kawamura, S. ;

Kikuchi, T. ;

Inamura, Y. .

PHYSICAL REVIEW B, 2013, 88 (06)

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