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Volumn 23, Issue 7, 2011, Pages 1700-1718

Disclosing the complex structure of UiO-66 metal organic framework: A synergic combination of experiment and theory

Author keywords

ab initiomodeling; EXAFS; long range order; microporousmaterials; MOF; short range order; structure refinement; XRPD

Indexed keywords

AB INITIOMODELING; EXAFS; LONG RANGE ORDERS; MOF; SHORT RANGE ORDER; STRUCTURE REFINEMENT; XRPD;

EID: 79953706002     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm1022882     Document Type: Article
Times cited : (1474)

References (112)
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    • The Zr basis set used in the calculation has been included in the Supporting Information within the CRYSTAL input files, alternatively see
    • The Zr basis set used in the calculation has been included in the Supporting Information within the CRYSTAL input files, alternatively see http://www.crystal.unito.it/Basis-Sets/zirconium.html#Zr-all-electron-dovesi- unpub.
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    • Infrared Spectroscopy of Transient Surface Species
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    • (2007) Advances in Catalysis , vol.51 , pp. 1-74
    • Lamberti, C.1    Groppo, E.2    Spoto, G.3    Bordiga, S.4    Zecchina, A.5
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    • 2 may result slightly greater than unit in some practical cases
    • 2 may result slightly greater than unit in some practical cases.
  • 90
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    • In the preliminary EXAFS refinement reported in Table 1, we observe that the Zr-O distance at 2.232 Å is 6-fold degenerate. Once a more accurate model is used to refine the structure, we will realize that it corresponds to the sum of a Zr-μ3OH (degeneration = 4) and a Zr-O1 distance of the corboxylate units (degeneration = 2) that are too close to be resolved by EXAFS
    • In the preliminary EXAFS refinement reported in Table 1, we observe that the Zr-O distance at 2.232 Å is 6-fold degenerate. Once a more accurate model is used to refine the structure, we will realize that it corresponds to the sum of a Zr-μ3OH (degeneration = 4) and a Zr-O1 distance of the corboxylate units (degeneration = 2) that are too close to be resolved by EXAFS.
  • 101
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    • Reff is defined as one-half of the path length. For SS paths, Reff coincides consequently with the distance between the absorbing Ni and the scattering atom
    • Reff is defined as one-half of the path length. For SS paths, Reff coincides consequently with the distance between the absorbing Ni and the scattering atom.
  • 107
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    • Animations of harmonic vibrational modes of hydroxylated and dehydroxylated UiO-66 are available at the and http://www.crystal.unito.it/vibs/ uio66-dehydro/, Web sites respectively
    • Animations of harmonic vibrational modes of hydroxylated and dehydroxylated UiO-66 are available at the http://www.crystal.unito.it/vibs/ uio66-hydro/ and http://www.crystal.unito.it/vibs/uio66-dehydro/, Web sites respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.