Tl2Ba2Ca2Cu3O10的化学键性质和同质异能位移研究

Chemical Bond Properties and Isomer Shifts of Tl2Ba2Ca2Cu3O10

Tl2Ba2Ca2Cu3O10 was reported to be a superconductor with a highest transition temperature of 125 K among the homologous series of Tl2Ba2Can-1CunO2n+4. The direct information on the Cu ion site at the atomic level is important for elucidating the superconductivity mechanism. The local bond properties of Tl2Ba2Ca2Cu3O10 were studied using the average band-gap model. The calculated results show that the covalency of Cu(1)-O bond is 0.561, and the average covalency of Cu(2)-O is 0.296. M(o)ssbauer isomer shifts of 57Fe in Tl2Ba2Ca2Cu3O10 were calculated using the chemical surrounding factor, defined by covalency and electronic polarizability. It is verified that for lower doping, Fe substitute the Cu at the Cu (1) site in forms of Fe3+ and Fe4+; for higher doping, Fe3+ and Fe4+ ion occupies Cu(1) and Cu(2) site respectively.The studies show that the determination of the correspondence between spectrum components and actual copper sites occupied by M(o)ssbauer nucleus was made easier with the aid of the calculation results of the chemical bond parameters.