【摘 要】
：
Lanthanide(Ln)4f shells are always considered as inert in chemical interactions.This quasi-relativistic density functional theory(DFT)investigation is focus
【机 构】
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DalianInstituteofChemicalPhysics,ChineseAcademyofSciences,Dalian,116023SchoolofChemistryandChemicalE
【出 处】
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2016年理论与高性能计算化学国际会议(International Conference on Theoretical
论文部分内容阅读
Lanthanide(Ln)4f shells are always considered as inert in chemical interactions.This quasi-relativistic density functional theory(DFT)investigation is focused on the contribution of 4f shells to bonding in three series of lanthanide compounds,i.e.trifluorides LnF3(Ln = La-Lu),monochalcogenides LnX(Ln = La-Eu,X = O,S,Se,Te)and silicon clusters LnSi6-/LnSi6(Ln = Pr,Eu,Gd,Tb,Yb).
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