Montecarlo Simulation of Intercalated Atomic Distributions in Layered Dichalcogenide

Atomic distributions of intercalated guest atoms into layered dichalcogenide have been simulated taking into account the interactions between the first and second nearest neighboring guest atoms in the triangular lattices stacked with 6 layers (lattice size 18 × 18 × 6) using a MonteCarlo method. Wi...

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Bibliographic Details
Published in:Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals Molecular crystals and liquid crystals, 2000-04, Vol.341 (2), p.69-74
Main Authors: Negishi, Saiko, Negishi, Hiroshi, Sasaki, Minoru, Inoue, Masasi
Format: Article
Language:English
Subjects:
atomic distribution
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
dichalcogenide
Exact sciences and technology
Halides, chalcogenides and analogous compounds of group vb
Inorganic compounds
Miscellaneous
MonteCarlo simulation
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
Theory of crystal structure, crystal symmetry
calculations and modeling
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Summary:Atomic distributions of intercalated guest atoms into layered dichalcogenide have been simulated taking into account the interactions between the first and second nearest neighboring guest atoms in the triangular lattices stacked with 6 layers (lattice size 18 × 18 × 6) using a MonteCarlo method. With these distributions, the X-ray patterns of Fe x TiS 2 with x = 0.25 having the 2√a × 2a × 2c superlattice with the fractional site occupancy have been reproduced qualitatively by averaging the intensities for different patterns obtained by different random seeds.
ISSN:1058-725X
DOI:10.1080/10587250008026119