Record Details

How strongly are the magnetic anisotropy and coordination numbers correlated in lanthanide based molecular magnets?

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title How strongly are the magnetic anisotropy and coordination numbers correlated in lanthanide based molecular magnets?
 
Creator GUPTA, T
RAJARAMAN, G
 
Subject Lanthanides
magnetic anisotropy
coordination number
effective energy barrier
single molecule magnet
SINGLE-ION MAGNETS
DOMAIN-WALL
RELAXATION
COMPLEXES
CHEMISTRY
BEHAVIOR
DENSITY
EXCHANGE
SPECTRA
ANIONS
 
Description Ab initio CASSCF + RASSI-SO investigations on a series of lanthanide complexes [Ln(III) = Dy(1), Tb(2), Ce(3), Nd(4), Pr(5) and Sm(6)] have been undertaken and in selected cases (for 1, 2, 3 and 4) coordination number (C.N.) around the Ln(III) ion has been gradually varied to ascertain the effect of C.N. on the magnetic anisotropy. Our calculations reveal that complex 3 possesses the highest barrier height for reorientation of magnetisation (U-eff) and predict that 3 is likely to exhibit Single Molecule Magnet (SMM) behaviour. Complex 5 on the other hand is predicted to preclude any SMM behaviour as there is no intrinsic barrier for reorientation of magnetization. Ground state anisotropy of all the complexes show mixed behaviour ranging from pure Ising type to fully rhombic behaviour. Coordination number around the lanthanide ion is found to alter the magnetic behaviour of all the lanthanide complexes studied and this is contrary to the general belief that the lanthanide ions are inert and exert small ligand field interaction. High symmetric low-coordinate Ln(III) complexes are found to yield large U-eff values and thus should be the natural targets for achieving very large blocking temperatures.
 
Publisher INDIAN ACAD SCIENCES
 
Date 2014-12-28T08:57:58Z
2014-12-28T08:57:58Z
2014
 
Type Article
 
Identifier JOURNAL OF CHEMICAL SCIENCES, 126(5)1569-1579
0974-3626
0973-7103
http://dx.doi.org/10.1007/s12039-014-0691-z
http://dspace.library.iitb.ac.in/jspui/handle/100/16239
 
Language English