|
Structural,Photoelectric and Magnetic Properties of Mn(SiO2)3(M=Fe,Co,Ni;n=1-3) Clusters
ZHI Lili, LI Yanqing, YANG Lianhong, ZHAO Gaofeng
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2014, 31 (6):
727-734.
Equilibrium geometries,electronic and magnetic properties of Mn(SiO2)3(M= Fe,Co,Ni;n=1-3) clusters are systematically studied employing density functional theory with a generalized gradient approximation. It shows that Fe and Co atoms are easier to congregate on (SiO2)3 cluster than Ni atoms. It is found that stabler silica is an excellent matrix materials to carry islands of transition-metals. Energy gaps of Mn(SiO2)3(M=Fe,Co,Ni;n=1-3) clusters lie in near infrared radiation region. In analysis of magnetism,it is found that their magnetic moments are mainly located on transition-metal atoms. Fe2(SiO2)3 and Co3(SiO2)3 have greater magnetic moments,owing to coupling between d orbits of transition-metal atoms. Energy gap and magnetic property affirm a considerable foreground of magnetic-mulriple silica used for photodynamic target therapy in medical stage.
Related Articles |
Metrics
|
|