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Volumn 50, Issue 8, 2011, Pages 3832-3840

Freezing in resonance structures for better packing: XeF2 becomes (XeF+)(F-) at large compression

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EID: 79955402851     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic200371a     Document Type: Article
Times cited : (57)

References (61)
  • 25
    • 79955377815 scopus 로고    scopus 로고
    • The authors report that phase III has the same symmetry as phase IV with different ordering of the atoms. Therefore, in order to distinguish them, they mark the former as Pnnm-1 and the latter as Pnnm-2
    • The authors report that phase III has the same symmetry as phase IV with different ordering of the atoms. Therefore, in order to distinguish them, they mark the former as Pnnm-1 and the latter as Pnnm-2.
  • 27
    • 79955408275 scopus 로고    scopus 로고
    • For a list of all structures studied, see the SI
    • For a list of all structures studied, see the SI.
  • 28
    • 33749056646 scopus 로고    scopus 로고
    • references cited therein
    • Santoro, M.; Gorelli, F. A. Chem. Soc. Rev. 2006, 35, 918-931 and references cited therein.
    • (2006) Chem. Soc. Rev. , vol.35 , pp. 918-931
    • Santoro, M.1    Gorelli, F.A.2
  • 36
    • 79955442322 scopus 로고    scopus 로고
    • 3 (pa3̄)
    • 2 molecule at 50 GPa: 38.6 Å3 (i4/mmm), 38.7 Å3 (cmca), and 44.5 Å3 (pa3̄).
  • 37
    • 79955364418 scopus 로고    scopus 로고
    • The transformation between the face centered cell of I4/mmm and Pnnm-2 (z = 4) and the standard cell (z = 2) is simple with the cell vectors a, b, and c of the face centered cell equal respectively to a' + b', a' - b', and c', where a', b', and c' are the original vectors of the standard cell
    • The transformation between the face centered cell of I4/mmm and Pnnm-2 (z = 4) and the standard cell (z = 2) is simple with the cell vectors a, b, and c of the face centered cell equal respectively to a' + b', a' - b', and c', where a', b', and c' are the original vectors of the standard cell.
  • 38
    • 0011025471 scopus 로고
    • 2 is positive and equal to 144 kJ/mol at 0 GPa (compared to 151 kJ/mol found experimentally):, It increases to 358 kJ/mol at 100 GPa because of the positive sign of the p?V term(for details, see the SI).
    • An important experimental issue when dealing with XeF2 is its stability with respect to decomposition into Xe and F2. Kim et al. did not find signs of such a reaction taking places at high pressure.10 Indeed, our calculations indicate that the enthalpy of decomposition of solid XeF2 to solid Xe and F2 is positive and equal to 144 kJ/mol at 0 GPa (compared to 151 kJ/mol found experimentally): Johnson, G. K.; Malm, J. G.; Hubbard, W. N. J. Chem. Thermodyn. 1972, 4, 879-891. It increases to 358 kJ/mol at 100 GPa because of the positive sign of the p?V term(for details, see the SI).
    • (1972) J. Chem. Thermodyn. , vol.4 , pp. 879-891
    • Johnson, G.K.1    Malm, J.G.2    Hubbard, W.N.3
  • 39
    • 79955432488 scopus 로고    scopus 로고
    • Additionally, the Xe layers (expanding in the a-b plane) become slightly puckered, and the a and b cell vectors are differentiated (a lengthens and b becomes smaller), while c expands (see the SI).
    • Additionally, the Xe layers (expanding in the a-b plane) become slightly puckered, and the a and b cell vectors are differentiated (a lengthens and b becomes smaller), while c expands (see the SI).
  • 41
    • 79955425247 scopus 로고    scopus 로고
    • For pressure evolution of the Xe ⋯ F and F ⋯ F contacts in the I4/mmm and Pnma structures, see the SI
    • For pressure evolution of the Xe ⋯ F and F ⋯ F contacts in the I4/mmm and Pnma structures, see the SI.
  • 43
    • 0001536818 scopus 로고    scopus 로고
    • The anti-NiAs structure type has been observed as one of the high-pressure phases of AgF
    • The anti-NiAs structure type has been observed as one of the high-pressure phases of AgF: Hull, S.; Berastegui, P. J. Phys.: Condens. Matter 1998, 10, 7945-7955.
    • (1998) J. Phys.: Condens. Matter , vol.10 , pp. 7945-7955
    • Hull, S.1    Berastegui, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.