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2001 (1)
1996 (1)
1Author    F. Hagelberg, T. P. Das, K. G. WeilRequires cookie*
 Title    Electric Field Gradients for Small Antimony Based Zintl Clusters from Hartree-Fock Investigations  
 Abstract    Electric Field Gradient (EFG) calculations have been carried out for Antimony based clusters with 20 and with 22 valence electrons. It is shown that EFGs are very sensitive to structural changes of the clusters under study. This feature can be used to demonstrate the validity of the Zintl-Klemm-Busmann principle for these systems through EFG determinations. 
  Reference    Z. Naturforsch. 51a, 557—559 (1996); received February 3 1996 
  Published    1996 
  Keywords    Ab Initio Theory, Atomic Clusters, Antimony Molecules, Electric Field Gradients, Zintl Clusters 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-0557.pdf 
 Identifier    ZNA-1996-51a-0557 
 Volume    51 
2Author    P. Andonov, H. E. Fischer3 ', P. Palleau3, S. KimurabRequires cookie*
 Title    Structural Study of Liquid Lithium Niobate by Neutron Diffraction Role of the Li Atom in the Clustering Near Solidification  
 Abstract    The structure of liquid LiNb03 has been investigated by neutron diffraction using samples with dif­ ferent isotopic composition of lithium. The intensity scattered by these samples has been measured for momentum transfers 0.4 A-1 < Q < 17.1 Ä-1 and temperatures 1600 K>T> 1500 K, which include the undercooling domain. From an analysis of the correlation functions Gt j (r) of the atomic pairs Li-Li, Li-Nb, Li-O and their structural evolutions, given by A G,_v (r) = G,_j (r)1500 -G,_, (r)1550 made with reference to the crystalline LiNb03 ferroelectric structure, it was possible to confirm a local ordering similar to that of the crystal. The presence of clusters (groupings of N b 03 octahedra) is confirmed. Both regular and irregular N b06 octahedra are observed in the liquid near solidification. With its high mobil­ ity in the melt, the Li atom plays an important role in the clustering: the Li— O and Li— Nb bonds make possible the staking of four octahedra groups into clusters of eight octahedra or more. The Li-Li bonds join these groups. The diameter of the clusters is a least 22 A in the undercooling regime. 
  Reference    Z. Naturforsch. 56a, 395—406 (2001); received February 12 2001 
  Published    2001 
  Keywords    Structure of Liquids, Neutron Scattering, Atomic Clusters, Liquid Lithium Niobate 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0395.pdf 
 Identifier    ZNA-2001-56a-0395 
 Volume    56