Predicting X-ray diffraction intensity distributions for one-dimensional inclusion compounds via local density functional calculations

1993 ◽  
Vol 89 (12) ◽  
pp. 2017 ◽  
Author(s):  
Kenneth D. M. Harris ◽  
Ashley R. George ◽  
John Meurig Thomas
Keyword(s):  
Inclusion Compounds ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
X Ray Diffraction ◽  
Diffraction Intensity ◽  
One Dimensional ◽  
X Ray ◽  
Local Density Functional

scholarly journals Structure and Electrochemical Potential Simulation for the Cathode Material Li1+xV3O8

1997 ◽  
Vol 496 ◽  
Author(s):  
R. Benedek ◽  
M. M. Thackeray ◽  
L. H. Yang
Keyword(s):  
Density Functional ◽  
Structural Information ◽  
Local Density ◽  
Tetrahedral Site ◽  
Low Energy ◽  
Electrochemical Potential ◽  
X Ray Diffraction ◽  
X Ray ◽  
Local Density Functional Theory ◽  
Two Phases

ABSTRACTThe structure and electrochemical potential of monoclinic Li1+xV3O8 were calculated within the local-density-functional-theory framework by use of plane-wave-pseudopotential methods. Special attention was given to the compositions 1+x=1.2 and 1+x=4, for which x-ray diffraction structure refinements are available. The calculated low-energy configuration for 1+x=4 is consistent with the three Li sites identified in x-ray diffraction measurements and predicts the position of the unobserved Li. The location of the tetrahedrally coordinated Li in the calculated low-energy configuration for 1+x=1.5 is consistent with the structure measured by x-ray diffraction for Li1.2V3O8. Calculations were also performed for the two monoclinic phases at intermediate Li compositions, for which no structural information is available. Calculations at these compositions are based on hypothetical Li configurations suggested by the ordering of vacancy energies for Li4V3O8 and tetrahedral site energies in Li1.5V3O8. The internal energy curves for the two phases- cross near 1+x=3. Predicted electrochemical potential curves agree well with experiment.

A cyanide-bridged FeIII–MnII heterobimetallic one-dimensional coordination polymer: synthesis, crystal structure, experimental and theoretical magnetism investigation

2019 ◽  
Vol 75 (11) ◽  
pp. 1475-1481 ◽  
Author(s):  
Wenlong Lan ◽  
Zhen Zhou ◽  
Jie Li ◽  
Yong Dou ◽  
Xiaoyun Hao ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Single Crystal ◽  
Density Functional ◽  
Linear Chain ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
Chain Model ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray

A new cyanide-bridged FeIII–MnII heterobimetallic coordination polymer (CP), namely catena-poly[[[N,N′-(1,2-phenylene)bis(pyridine-2-carboxamidato)-κ4 N,N′,N′′,N′′′]iron(III)]-μ-cyanido-κ2 C:N-[bis(4,4′-bipyridine-κN)bis(methanol-κO)manganese(II)]-μ-cyanido-κ2 N:C], {[FeMn(C18H12N4O2)(CN)2(C10H8N2)2(CH3OH)2]ClO4} n , (1), was prepared by the self-assembly of the trans-dicyanidoiron(III)-containing building block [Fe(bpb)(CN)2]− [bpb2− = N,N′-(1,2-phenylene)bis(pyridine-2-carboxamidate)], [Mn(ClO4)2]·6H2O and 4,4′-bipyridine, and was structurally characterized by elemental analysis, IR spectroscopy, single-crystal X-ray crystallography and powder X-ray diffraction (PXRD). Single-crystal X-ray diffraction analysis shows that CP 1 possesses a cationic linear chain structure consisting of alternating cyanide-bridged Fe–Mn units, with free perchlorate as the charge-balancing anion, which can be further extended into a two-dimensional supramolecular sheet structure via inter-chain π–π interactions between the 4,4′-bipyridine ligands. Within the chain, each MnII ion is six-coordinated by an N6 unit and is involved in a slightly distorted octahedral coordination geometry. Investigation of the magnetic properties of 1 reveals an antiferromagnetic coupling between the cyanide-bridged FeIII and MnII ions. A best fit of the magnetic susceptibility based on the one-dimensional alternating chain model leads to the magnetic coupling constants J 1 = −1.35 and J 2 = −1.05 cm−1, and the antiferromagnetic coupling was further confirmed by spin Hamiltonian-based density functional theoretical (DFT) calculations.

Local-density-functional calculations of the vacancy-oxygen center in Ge

2007 ◽  
Vol 75 (11) ◽  
Author(s):  
A. Carvalho ◽  
R. Jones ◽  
J. Coutinho ◽  
V. J. B. Torres ◽  
S. Öberg ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Oxygen Center ◽  
Local Density Functional

Local-density-functional calculations of the energy of atoms

1997 ◽  
Vol 55 (1) ◽  
pp. 191-199 ◽  
Author(s):  
Svetlana Kotochigova ◽  
Zachary H. Levine ◽  
Eric L. Shirley ◽  
M. D. Stiles ◽  
Charles W. Clark
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Local Density Functional
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