메뉴 건너뛰기




Volumn 23, Issue 2, 2011, Pages 197-205

Bader's analysis of the electron density in the Pbca enstatite - Pbcn protoenstatite phase transition

Author keywords

Ab initio; Bader's topological analysis; Catastrophe theory; Critical points; Reconstructive phase transition

Indexed keywords

CATASTROPHE THEORY; CRYSTAL STRUCTURE; ELECTRON DENSITY; ENSTATITE; EXPERIMENTAL MINERALOGY; PHASE TRANSITION; RECONSTRUCTION; TOPOLOGY;

EID: 79956304460     PISSN: 09351221     EISSN: None     Source Type: Journal    
DOI: 10.1127/0935-1221/2011/0023-2089     Document Type: Article
Times cited : (10)

References (39)
  • 2
    • 0003495717 scopus 로고
    • Oxford University Press, Oxford, U.K.
    • Bader, R.F.W. (1990): Atoms in molecules. Oxford University Press, Oxford, U.K., 438 p.
    • (1990) Atoms in Molecules , pp. 438
    • Bader, R.F.W.1
  • 4
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke, A.D. (1988): Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A, 38, 3098-3100.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 5
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A.D. (1993): Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys., 98, 5648-5652.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 6
    • 2442617487 scopus 로고
    • Self-consistent molecular orbital methods. 21. Small split-valence basis sets for firstrow elements
    • Binkley, J.S., Pople, J.A., Hehre, W.J. (1980): Self-consistent molecular orbital methods. 21. Small split-valence basis sets for firstrow elements. J. Am. Chem. Soc., 102, 939-947.
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 939-947
    • Binkley, J.S.1    Pople, J.A.2    Hehre, W.J.3
  • 7
    • 50549088929 scopus 로고    scopus 로고
    • How electron localization function quantifies and pictures chemical changes in a solid: The B3 →B1 pressure induced phase transition in BeO
    • Contreras-García, J., Martín Pendás, A., Recio, J.M. (2008): How electron localization function quantifies and pictures chemical changes in a solid: the B3 →B1 pressure induced phase transition in BeO. J. Phys. Chem. B, 112, 9787-9794.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 9787-9794
    • Contreras-García, J.1    Martín Pendás, A.2    Recio, J.M.3
  • 9
    • 0036071946 scopus 로고    scopus 로고
    • A comparison of procrystal and ab initio model representations of the electron-density distributions of minerals
    • DOI 10.1007/s00269-001-0236-0
    • Downs, R.T., Gibbs, G.V., Boisen, M.B., Jr., Rosso, K.M. (2002): A comparison of procrystal and ab initio representations of the electron-density distributions of minerals. Phys. Chem. Mineral., 29, 369-385. (Pubitemid 34801290)
    • (2002) Physics and Chemistry of Minerals , vol.29 , Issue.5 , pp. 369-385
    • Downs, R.T.1    Gibbs, G.V.2    Boisen Jr., M.B.3    Rosso, K.M.4
  • 11
    • 0033057638 scopus 로고    scopus 로고
    • Laplacian and bond critical point properties of the electron density distributions of sulfide bonds: A comparison with oxide bonds
    • Gibbs, G.V, Tamada, O., Boisen, M.B., Jr., Hill, F.C. (1999): Laplacian and bond critical point properties of the electron density distributions of sulfide bonds: a comparison with oxides bonds. Am. Mineral., 84, 435-446. (Pubitemid 29285842)
    • (1999) American Mineralogist , vol.84 , Issue.3 , pp. 435-446
    • Gibbs, G.V.1    Tamada, O.2    Boisen Jr., M.B.3    Hill, F.C.4
  • 13
    • 37749016305 scopus 로고    scopus 로고
    • Hydrogen-hydrogen bonding in biphenyl revisited
    • Hernández-Trujillo, J. & Matta, C. F.(2007): Hydrogen-hydrogen bonding in biphenyl revisited. Struct. Chem., 18, 849-857.
    • (2007) Struct. Chem. , vol.18 , pp. 849-857
    • Hernández-Trujillo, J.1    Matta, C.F.2
  • 16
    • 33748860706 scopus 로고    scopus 로고
    • Hydrogen bonding in strained cyclic vicinal diols: The birth of the hydrogen bond
    • Klein, R. (2006): Hydrogen bonding in strained cyclic vicinal diols: the birth of the hydrogen bond. Chem. Phys. Lett., 429, 633-637.
    • (2006) Chem. Phys. Lett. , vol.429 , pp. 633-637
    • Klein, R.1
  • 17
    • 0031232910 scopus 로고    scopus 로고
    • Characterization of elementary chemical processes by catastrophe theory
    • Krokidis, X., Noury, S., Silvi, B. (1997): Characterization of elementary chemical processes by catastrophe theory. J. Phys. Chem. A, 101, 7277-7282. (Pubitemid 127591162)
    • (1997) Journal of Physical Chemistry A , vol.101 , Issue.39 , pp. 7277-7282
    • Krokidis, X.1    Noury, S.2    Silvi, B.3
  • 18
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti conelation energy formula into a functional of the electron density
    • Lee, C., Yang, W., Parr, R.G. (1988): Development of the Colle-Salvetti conelation energy formula into a functional of the electron density. Phys. Rev. B, 37, 785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 19
    • 0344663919 scopus 로고    scopus 로고
    • Topological analysis of the electron density of the clinopyroxene structure by the maximun entropy method: An exploratory study
    • Merli, M. & Camara, F. (2003): Topological analysis of the electron density of the clinopyroxene structure by the maximun entropy method: an exploratory study. Eur. J. Mineral., 15, 903-911.
    • (2003) Eur. J. Mineral. , vol.15 , pp. 903-911
    • Merli, M.1    Camara, F.2
  • 20
    • 11144328980 scopus 로고    scopus 로고
    • Isosymmetric structural phase transition of orthoenstatite: Molecular dynamics simulation
    • Miyake, A., Shimobayashi, N., Kitamura, M. (2004): Isosymmetric structural phase transition of orthoenstatite: molecular dynamics simulation. Am. Mineral., 89, 1667-1672. (Pubitemid 40032630)
    • (2004) American Mineralogist , vol.89 , Issue.11-12 , pp. 1667-1672
    • Miyake, A.1    Shimobayashi, N.2    Kitamura, M.3
  • 21
    • 1842816907 scopus 로고
    • Special points for Brillouinzone integrations
    • Monkhrost, H.J. & Pack, J.D. (1976): Special points for Brillouinzone integrations. Phys. Rev. B, 13, 5188-5192.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhrost, H.J.1    Pack, J.D.2
  • 22
    • 0345065143 scopus 로고
    • High-temperature crystallography of a protopyroxene
    • Murakami, T., Takeuchi, Y., Yamanaka, T. (1985): High-temperature crystallography of a protopyroxene. Z. Kristallog., 173, 87-96.
    • (1985) Z. Kristallog , vol.173 , pp. 87-96
    • Murakami, T.1    Takeuchi, Y.2    Yamanaka, T.3
  • 23
    • 11544322093 scopus 로고
    • An ab-initio Hartree-Fock study of a-quartz and stishovite
    • Nada, R., Catlow, C.R.A., Dovesi, R., Pisani, C. (1990): An ab-initio Hartree-Fock study of a-quartz and stishovite. Phys. Chem. Miner., 17, 353-362.
    • (1990) Phys. Chem. Miner. , vol.17 , pp. 353-362
    • Nada, R.1    Catlow, C.R.A.2    Dovesi, R.3    Pisani, C.4
  • 24
    • 0842306288 scopus 로고    scopus 로고
    • High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
    • Nestola, F., Tribaudino, M., Boffa Ballaran, T. (2004): High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonit. Am. Mineral., 89, 189-196. (Pubitemid 38179076)
    • (2004) American Mineralogist , vol.89 , Issue.1 , pp. 189-196
    • Nestola, F.1    Tribaudino, M.2    Ballaran, T.B.3
  • 25
    • 0025595022 scopus 로고
    • Reversals of the orthoenstatiteclinoenstatite transition at high pressures and high temperatures
    • Pacalo, R. & Gasparik, T. (1990): Reversals of the orthoenstatiteclinoenstatite transition at high pressures and high temperatures. J. Geophys. Res., 95, 15853-15858.
    • (1990) J. Geophys. Res. , vol.95 , pp. 15853-15858
    • Pacalo, R.1    Gasparik, T.2
  • 26
    • 49649122819 scopus 로고    scopus 로고
    • Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
    • Polo, V., Andres, J., Berski, S., Domingo, L.R., Silvi, B. (2008): Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology. J. Phys. Chem. A, 112, 7128-7136.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 7128-7136
    • Polo, V.1    Andres, J.2    Berski, S.3    Domingo, L.R.4    Silvi, B.5
  • 33
    • 33646389534 scopus 로고    scopus 로고
    • The nature of benzene-cation interactions from the topology of the electron distribution
    • Rocha-Rinza, T. & Hernández-Trujillo, J. (2006): The nature of benzene-cation interactions from the topology of the electron distribution. Chem. Phys. Lett., 422, 36-40.
    • (2006) Chem. Phys. Lett. , vol.422 , pp. 36-40
    • Rocha-Rinza, T.1    Hernández-Trujillo, J.2
  • 35
    • 0003383478 scopus 로고
    • Phase transition of orthoenstatite to high-clinoenstatite: In situ TEM study at high temperature
    • Shimobayashi, N. & Kitamura, M. (1993): Phase transition of orthoenstatite to high-clinoenstatite: in situ TEM study at high temperature. Mineral. J., 16, 416-426.
    • (1993) Mineral. J. , vol.16 , pp. 416-426
    • Shimobayashi, N.1    Kitamura, M.2
  • 38
    • 78649409089 scopus 로고    scopus 로고
    • 3 aragonite at high pressure: Thermodynamic properties and comparison with experimental data
    • 3 aragonite at high pressure: thermodynamic properties and comparison with experimental data. Eur. J. Mineral., 22,693-701.
    • (2010) Eur. J. Mineral , vol.22 , pp. 693-701
    • Ungureanu, C.G.1    Prencipe, M.2    Cossio, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.