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Synthesis, Crystal Structure, Magnetism, Band Structure and Density of States of {[}C6H18N3]ClCoCl4
Faculty
Science
Year:
2012
Type of Publication:
Article
Pages:
1563-1570
Authors:
Issaoui, F, Dhahri, E, Hlil, E. K, Baccar, I, El Sadek, O, Zouari, F
DOI:
10.1007/s10948-012-1469-5
Journal:
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM SPRINGER
Volume:
25
Research Area:
Physics
ISSN
ISI:000305523100058
Keywords :
Magnetic, Structure, Metal character, Electronic structure calculations, Density of states
Abstract:
The crystal structure of {[}1-(2-aminoethyl) piperazinium] choride trachloridocobaltate (II): {[}C6H18N3] ClCoCl4 has been synthesized and analyzed by X-ray diffraction. Magnetization was used to investigate the magnetic properties. The salt crystallizes at room temperature in the monoclinic system with space group P2(1), the unit cell dimensions are: a=7.2113 , b=12.4844 , c=8.0554 , beta=97.274(a similar to) with Z = 2. The crystal structure of this salt was solved by Patterson methods and refined by full-matrix least squares on F (2) to final values of R=0.0361 and wR=0.0701. The structure consists of monomeric triprotonated {[}1-(2-aminoethyl) piperazinium] cations, monomeric and Cl- anions. These entities are interconnected by means of hydrogen bonding contacts forming a three-dimensional network. The magnetic measurements experimentally show a deviation from the Curie-Weiss law at low temperatures, which reveals the occurrence of weak ferromagnetism at low temperature. The measurements of isothermal magnetics at low temperature show a weak hysteresis, which was confirmed by the small coercive field found at low temperature. In addition, self-consistent ab initio calculations, based on FLAPW method (Wien2k code), are performed to investigate magnetic, electronic properties and crystal structure, of {[}1-(2-aminoethyl) piperazinium] choride trachloridocobaltate(II). Spins polarized within the framework of the Coherent Potential Approximation (CPA) are considered.
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