Theoretical investigation of ferromagnetic-antiferromagnetic transition in a dinuclear Cu(II) complex with a structural deformation of core
Küçük Resim Yok
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Indian Assoc Cultivation Science
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The magnetic properties of the dinuclear Cu(II) complex (especially for dichloro(guaninium)copper(II)) is investigated by broken-symmetry density functional method. Some of unrestricted DFT calculations with the 6-311G(d,p) basis sets for the lighter atoms indicate that the copper atoms may interact with either ferromagnetically or antiferromagnetically depending on the bridging angle of the ligand. The numerical calculations indicate a ferromagnetic coupling occurs below 92A degrees while the antiferromagnetic interactions start to emerge when the angle is greater than this value for this particular dinuclear complex.
Açıklama
Anahtar Kelimeler
DFT, Dinuclear Cu(II) Complex, Exchange Coupling, Magnetisation, Density-Functional Thermochemistry, Magnetic-Properties, Exchange Interactions, Crystal-Structure, Copper(Ii)
Kaynak
Indian Journal Of Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
87
Sayı
3
