1,096 research outputs found
trans-Bis(N,N-diethylÂethylenediamine)Ânickel(II) dibromide
The structure of the title compound, [Ni(C6H16N2)2]Br2 or [Ni(Et2en)2]Br2 (Et2en is asymmetric N,N-diethylÂethyleneÂdiamine), containing an NiII atom (site symmetry ) in square-planar NiN4 coordination, is described and contrasted with related structures containing NiII in octaÂhedral coordination with axial X
− ligands (X
− = variable anions). The dialkylÂated N atom has an appreciably longer bond length to the NiII atom [1.9666 (13) Å] than does the unsubstituted N atom [1.9202 (14) Å]. The Ni—N bond lengths in [Ni(Et2en)2]Br2 are significantly shorter than corresponding values in tetraÂgonally distorted [Ni(Et2en)2
X
2] compounds (X = −O2CCF3, OH2, or −NCS), which have a triplet ground state. The electronic configuration in these axially ligated [Ni(Et2en)2
X
2] compounds populates the metal-based d
x
2
-y
2 orbital, which is Ni—N antiÂbonding in character. Each Et2en ligand in each [Ni(Et2en)2]2+ cation forms a pair of N—H⋯Br hydrogen bonds to the Br− anions, one above and below the NiN4 square plane. Thus, a ribbon of alternating Br− pairs and [Ni(Et2en)2]2+ cations that are canted at 65° relative to one another is formed by hydrogen bonds
Partial Disorder and Metal-Insulator Transition in the Periodic Anderson Model on a Triangular Lattice
Ground state of the periodic Anderson model on a triangular lattice is
systematically investigated by the mean-field approximation. We found that the
model exhibits two different types of partially disordered states: one is at
half filling and the other is at other commensurate fillings. In the latter
case, the kinetic energy is lowered by forming an extensive network involving
both magnetic and nonmagnetic sites, in sharp contrast to the former case in
which the nonmagnetic sites are rather isolated. This spatially extended nature
of nonmagnetic sites yields a metallic partially-disordered state by hole
doping. We discuss the mechanism of the metal-insulator transition by the
change of electronic structure.Comment: 4 pages, 4 figures, accepted for publication in J. Phys. Soc. Jp
Synthesis and coordination chemistry of 2-(di-2-pyridylamino)pyrimidine; structural aspects of spin crossover in an Fe(II) complex
This paper was accepted on February 26 20122-(Di-2-pyridylamino)pyrimidine (L), a potentially ditopic tetradentate ligand, was synthesized from commercially available di-2-pyridylamine and 2-chloropyrimidine. Despite being capable of bridging two metal atoms with bidentate chelation of both metal centres, L prefers to chelate or bridge through the more basic pyridyl donors of the di-2-pyridylamine moiety. Mononuclear trans-[Fe(NCS)2(L)2] and [Cu(L)2(H2O)](BF4)2•H2O complexes, and a discrete [Ag2(L)4](PF6)2 metallomacrocycle were isolated and structurally characterized by X-ray crystallography. A mononuclear palladium complex [PdCl2(L)]•(solvate), where solvate = ½H2O or CH2Cl2, was also readily obtained in 71% yield. One example of the ligand acting as a bis(bidentate) bridging ligand was observed in a dinuclear [(PdCl2)2(L)]•¾H2O complex that was obtained only in very low yield (ca. 3%) from the reaction that produced [PdCl2(L)]•½H2O. trans-[Fe(NCS)2(L)2] undergoes a temperature dependent HS-LS (HS = high spin; LS = low spin) crossover at ca. 205 K that was 2 observed by X-ray crystallography and magnetic measurements and attempts were made to understand the structural basis of this process. Despite efforts to isolate examples of L bridging two iron(II) centres, only the mononuclear trans-[Fe(NCS)2(L)2] species could be obtained.Rachel S. Crees, Boujemma Moubaraki, Keith S. Murray, and Christopher J. Sumb
Surface and Image-Potential States on the MgB_2(0001) Surfaces
We present a self-consistent pseudopotential calculation of surface and
image-potential states on for both -terminated () and
-terminated () surfaces. We find a variety of very clear surface and
subsurface states as well as resonance image-potential states n=1,2 on both
surfaces. The surface layer DOS at is increased by 55% at and by
90% at the surface compared to DOS in the corresponding bulk layers.Comment: 3 pages, 6 figure
Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages
We investigate the equilibrium geometries and the systematics of bonding in
various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular
dynamics within the framework of density functional theory. The isomers studied
are the rings, the convex and the quasiplanar structures, the tubes and, the
closed structures. A staggered double-ring is found to be the most stable
structure amongst the isomers studied. Our calculations reveal that a 24-atom
boron cluster does form closed 3-d structures. All isomers show staggered
arrangement of nearest neighbor atoms. Such a staggering facilitates
hybridization in boron cluster. A polarization of bonds between the peripheral
atoms in the ring and the planar isomers is also seen. Finally, we discuss the
fusion of two boron icosahedra. We find that the fusion occurs when the
distance between the two icosahedra is less than a critical distance of about
6.5a.u.Comment: 8 pages, 9 figures in jpeg format Editorially approved for
publication in Phys. Rev.
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