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5. Several different charge transfer and Ce3+localization scenarios for Rh-CeO2(111)

Several different charge transfer and Ce3+localization scenarios for Rh-CeO2(111)

来源 :第十二届国际凝聚态理论与计算材料学会议(The 12th International Conference on Con | 被引量 : 0次 | 上传用户：seanyx

【摘 要】

：

　　We present DFT+U based electronic structure calculations for Rh on Ce02(111),as an adatom,and as a dopant substituted into the surface layer,substituting ei

【作 者】

：

Zhansheng Lu Zongxian Yang Kersti Hermansson Christopher W.M.Castleton 

【机 构】

：

CollegeofPhysicsandInformationEngineering,HenanNormalUniversityXinxiang,453007,ChinaMaterialsChemist

【出 处】

：

第十二届国际凝聚态理论与计算材料学会议(The 12th International Conference on Con

【发表日期】

：

2013年8期

【关键词】

：

Rh-CeO2(111) Ce3+localization DFT+U 

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　　We present DFT+U based electronic structure calculations for Rh on Ce02(111),as an adatom,and as a dopant substituted into the surface layer,substituting either Ce or O.A p(3 x 3)slab supercell was used.In the Rh-doped system(Rh replaces Ce),electronic charge is transferred to neighbouring O ions.

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