A Theoretical Study of the Nearest Cu···Cu Antiferromagnetic Exchange Coupling Interactions in [LaCu6] and [YCu6]

✍ Scribed by Yi-Quan Zhang; Cheng-Lin Luo

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 160 KB
• Volume: 2007
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.200600965

✦ Synopsis

Abstract

A density functional study of the exchange coupling interactions between the two nearest Cu^II^ centers in [LaCu~6~] and [YCu~6~] is presented. Two approaches show that the Cu···Cu antiferromagnetic interactions increase with a decrease of the ionic radius of the diamagnetic central La^III^ and Y^III^ ions. However, the influence of the central ions on the Cu···Cu interactions is small compared to that of their structures according to our calculations. We therefore conclude that the stronger antiferromagnetic interactions between the two nearest Cu^II^ centers in [LaCu~6~] than in [YCu~6~] are not a result of the central La^III^ ion but the structure. The antiferromagnetic contributions of the direct overlap between the two nearest Cu^II^ magnetic orbitals also play a major role according to the calculations of the overlap integral S~ij~ based on Kahn's theory.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)