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• W2320442502 abstract "The equilibrium solid-state structure of the experimentally synthesized but incompletely characterized Zn4O(FMA)3 is revised with the help of density functional theory computational methods. The electronic structure, formation energy, chemical bonding, and optical properties of Zn4O(FMA)3 and its heavier congener Cd4O(FMA)3 have been systematically investigated. The calculated bulk moduli for Zn4O(FMA)3 and Cd4O(FMA)3 are similarly small (and slightly smaller than the previously reported values for MOF-5), indicative of relatively soft materials. Their estimated band-gap values are ca. 3.2 eV (somewhat lower than that of MOF-5, 3.4–3.5 eV), indicating semiconducting character. The optical properties including dielectric function ε(ω), refractive index n(ω), absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R(ω), and electron energy-loss spectrum L(ω) of M4O(FMA)3 (M = Zn, Cd) were systematically studied. Analysis of chemical bonding reveals that the M–O bonds are largely ionic, with an increase in ionicity from Zn to Cd. The total energy calculations establish that compounds M4O(FMA)3 have large negative formation energies, ca. −80 and −70 kJ·mol–1 for Zn and Cd, respectively. Whereas Zn4O(FMA)3 has already been synthesized, the results suggest that the heavier congener Cd4O(FMA)3 might be experimentally accessible." @default.
• W2320442502 created "2016-06-24" @default.
• W2320442502 creator A5028695621 @default.
• W2320442502 creator A5049840275 @default.
• W2320442502 creator A5050677635 @default.
• W2320442502 date "2013-03-28" @default.
• W2320442502 modified "2023-10-16" @default.
• W2320442502 title "Solid-State Structure and Calculated Electronic Structure, Formation Energy, Chemical Bonding, and Optical Properties of Zn₄O(FMA)₃ and Its Heavier Congener Cd₄O(FMA)₃" @default.
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• W2320442502 doi "https://doi.org/10.1021/ic301928a" @default.
• W2320442502 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23537322" @default.
• W2320442502 hasPublicationYear "2013" @default.
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