| A Quantum Chemical Study on Hexanuclear Cluster Halides of Rare Earth Elements and Their Interstitial Compounds |
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| 作者姓名： | 林梦海 张乾二 |
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| 作者单位： | Department of Chemistry Institute of Physical Chemistry，Xiamen University，Xiamen 361005，China，Department of Chemistry，Institute of Physical Chemistry，Xiamen University，Xiamen 361005，China |
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| 基金项目： | The project supported by the National Natural Science Foundation of China |
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| 摘 要： | The electronic structures of rare earth cluster halides R(R_6X_(12)) and their interstitial compounds R_7X_(12)Zwere studied by the DV-X_(?) method (R=Sc,Y,Pr,Gd or Er;X=Cl,Br or I;Z=B,C,N,Fe,Co or Ru).Theresults show that because f electrons in empty rare earth cluster are screened,their orbitals are more difficult tooverlap each other,a deficiency of skeleton orbitals in cluster causing the system to be unstable.They are easilycondensed into chain compound R_2X_3 or R_5X_8.If a light atom of main group is embedded into octahedralcluster,bonding orbitals formed from interstitial atom and rare earth cluster strengthen clusterskeleton bond in the system to reach structural stability.If embedded atom belongs to transition metal,bondingorbitals composed of that of interstitial atom and rare earth cluster take the place of original cluster skeletonorbitals to form heteronuclear metal cluster (or double-coordination compound).
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A Quantum Chemical Study on Hexanuclear Cluster Halides of Rare Earth Elements and Their Interstitial Compounds |
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| Lin Meng-Hai Zhang Qian-Er.A Quantum Chemical Study on Hexanuclear Cluster Halides of Rare Earth Elements and Their Interstitial Compounds[J].Journal of Rare Earths,1992(2). |
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| Authors: | Lin Meng-Hai Zhang Qian-Er |
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| Abstract: | The electronic structures of rare earth cluster halides R(R_6X_(12)) and their interstitial compounds R_7X_(12)Z were studied by the DV-X_(?) method (R=Sc,Y,Pr,Gd or Er;X=Cl,Br or I;Z=B,C,N,Fe,Co or Ru).The results show that because f electrons in empty rare earth cluster are screened,their orbitals are more difficult to overlap each other,a deficiency of skeleton orbitals in cluster causing the system to be unstable.They are easily condensed into chain compound R_2X_3 or R_5X_8.If a light atom of main group is embedded into octahedral cluster,bonding orbitals formed from interstitial atom and rare earth cluster strengthen cluster skeleton bond in the system to reach structural stability.If embedded atom belongs to transition metal,bonding orbitals composed of that of interstitial atom and rare earth cluster take the place of original cluster skeleton orbitals to form heteronuclear metal cluster (or double-coordination compound). |
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| Keywords: | RE Cluster Halides Interstitial compounds Quantum chemistry |
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