Structure modeling of terbium doped strontium-lanthanum borate  

作　　者：A.Shyichuk S.Lis G.Meinrath 

机构地区：[1]Department of Rare Earths, Faculty of Chemistry, Adam Mickiewicz University [2]Radioactivity Environment Remediation (RER) Consultants

出　　处：《Journal of Rare Earths》2014年第3期248-253,共6页稀土学报（英文版）

基　　金：the resources of Poznań Supercomputing and Networking Centre, grant No. 175

摘　　要：Terbium doped strontium-lanthanum borate, Sr3La2（BO3）4：Tb （SLB）, was studied by semi-empirical computational ap- proaches using PM6 parametrization and the SPARKLE model for lanthanide（Ⅲ） （Ln（Ⅲ）） cations. The focus of interest was on structural aspects, e.g. the cell parameters and distribution of dopant ions between various sites as a function of dopant concentration. The cell linear dimensions were calculated to decrease linearly with increasing dopant molar concentration. SLB offered two sites for the dopant. Calculations predicted that one of these sites should be preferred by the Tb（Ⅲ） dopant. The optimized cell dimensions as well as the total energies differed for structures with dopant exclusively in site 1 or site 2. Computational predictions were tested against experimental results obtained for SLB synthesized by sol-gel method varying the dopant concentration. The agreement be- tween experimental and computational results was found sufficiently promising to continue the computational studies.Terbium doped strontium-lanthanum borate, Sr3La2（BO3）4：Tb （SLB）, was studied by semi-empirical computational ap- proaches using PM6 parametrization and the SPARKLE model for lanthanide（Ⅲ） （Ln（Ⅲ）） cations. The focus of interest was on structural aspects, e.g. the cell parameters and distribution of dopant ions between various sites as a function of dopant concentration. The cell linear dimensions were calculated to decrease linearly with increasing dopant molar concentration. SLB offered two sites for the dopant. Calculations predicted that one of these sites should be preferred by the Tb（Ⅲ） dopant. The optimized cell dimensions as well as the total energies differed for structures with dopant exclusively in site 1 or site 2. Computational predictions were tested against experimental results obtained for SLB synthesized by sol-gel method varying the dopant concentration. The agreement be- tween experimental and computational results was found sufficiently promising to continue the computational studies.

关 键 词：strontium-lanthanum borate TERBIUM STRUCTURE calculations rare earths 

分 类 号：O611.4[理学—无机化学]