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R. Riedel, A. Kienzle, W. Dressler, L. Ruwisch, J. Bill, F. Aldinger, Nature 1996, 382, 796-798.
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Riedel, R.1
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0000055881
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H.-P. Baldus, M. Jansen, Angew. Chem. 1997, 109, 338-354; Angew. Chem. Int. Ed. Engl. 1997, 36, 328-343.
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Angew. Chem.
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Baldus, H.-P.1
Jansen, M.2
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7
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0030902170
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H.-P. Baldus, M. Jansen, Angew. Chem. 1997, 109, 338-354; Angew. Chem. Int. Ed. Engl. 1997, 36, 328-343.
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Angew. Chem. Int. Ed. Engl.
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8
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0001680177
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M. Mühlhäuser, M. Gastreich, C. M. Marian, H. Jüngermann, M. Jansen, J. Phys. Chem. 1996, 100, 16551-16554.
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Mühlhäuser, M.1
Gastreich, M.2
Marian, C.M.3
Jüngermann, H.4
Jansen, M.5
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11
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85080578619
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note
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4.
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12
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85080493330
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note
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The nitrogen atom which is to be discarded must not be already bonded to a boron atom.
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13
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0004244967
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7 requires at least 13 vertices in the unit cell, and a huge number of labeled graphs would result (a combinatorial explosion: M. M. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi, Z. Kristall. 1997, 212, 768-791).
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(1997)
Z. Kristallogr.
, vol.212
, pp. 553-558
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Bader, M.1
Klee, W.E.2
Thimm, G.3
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14
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1542606668
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7 requires at least 13 vertices in the unit cell, and a huge number of labeled graphs would result (a combinatorial explosion: M. M. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi, Z. Kristall. 1997, 212, 768-791).
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(1997)
Z. Kristall.
, vol.212
, pp. 768-791
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Treacy, M.M.1
Randall, K.H.2
Rao, S.3
Perry, J.A.4
Chadi, D.J.5
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15
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85080542122
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note
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7 structures, those which cannot be derived by the construction principle described.
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16
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85080510933
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Mineralogical Society of America, Washington
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M. O'Keeffe, B. G. Hyde, Crystal Structures, 1. Patterns and Symmetry, Mineralogical Society of America, Washington, 1996.
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(1996)
Crystal Structures, 1. Patterns and Symmetry
, vol.1
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O'Keeffe, M.1
Hyde, B.G.2
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18
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0010286829
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These structures can be found in reference [13]. A useful compendium for open framework structures such as MAPO-39 is the Atlas of Zeolite Structure Types: W. M. Meier, D. H. Olson, Zeolites 1992, 12, 449-654.
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(1992)
Zeolites
, vol.12
, pp. 449-654
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Meier, W.M.1
Olson, D.H.2
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19
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0003398526
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Springer, Berlin
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cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
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(1990)
Density Functional Theory
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Dreizler, R.M.1
Gross, E.K.U.2
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20
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33645426115
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cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
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(1991)
Phys. Rev. B
, vol.43
, pp. 1993-2006
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Troullier, N.1
Martins, J.L.2
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21
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85080624466
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M. Fuchs, M. Scheffler, unpublished results
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cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
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22
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0031362068
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cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
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(1997)
Comp. Phys. Comm
, vol.107
, pp. 187-222
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Bockstedte, M.1
Kley, A.2
Neugebauer, J.3
Scheffler, M.4
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23
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85080599438
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note
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[6]
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25
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0345284188
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b) A. Meller, H.-J. Füllgrabe, Angew. Chem. 1975, 87, 382-383; Angew. Chem. Int. Ed. Engl. 1975, 14, 359-360.
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(1975)
Angew. Chem.
, vol.87
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Meller, A.1
Füllgrabe, H.-J.2
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26
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84982355489
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b) A. Meller, H.-J. Füllgrabe, Angew. Chem. 1975, 87, 382-383; Angew. Chem. Int. Ed. Engl. 1975, 14, 359-360.
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(1975)
Angew. Chem. Int. Ed. Engl.
, vol.14
, pp. 359-360
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27
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85080600458
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Springer, Berlin
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For comparison: We computed the B-N bond length in hexagonal boron nitride as 1.436 Å, in cubic boron nitride as 1.547 Å. The experimental values are 1.446 and 1.565 Å, respectively (K.-H. Hellwege, A. M. Hellwege in Landolt-Börnstein, New Series, Group III, Vol. 7, Crystal Structure Data of Inorganic Compounds, Part C, Springer, Berlin, 1978).
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(1978)
Landolt-Börnstein, New Series, Group III, Vol. 7, Crystal Structure Data of Inorganic Compounds, Part C
, vol.7
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Hellwege, K.-H.1
Hellwege, A.M.2
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28
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0001124440
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4, 1.713 and 1.716 Å, respectively (experimental values: 1.738 Å (I. Kohatsu, J. W. McCauley, Mat. Res. Bull. 1974, 9, 917-920) and 1.732 Å (R. Grün, Acta Crystallogr. Sect. B 1979, 35, 800-804), respectively).
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(1974)
Mat. Res. Bull.
, vol.9
, pp. 917-920
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Kohatsu, I.1
McCauley, J.W.2
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29
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0001124440
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4, 1.713 and 1.716 Å, respectively (experimental values: 1.738 Å (I. Kohatsu, J. W. McCauley, Mat. Res. Bull. 1974, 9, 917-920) and 1.732 Å (R. Grün, Acta Crystallogr. Sect. B 1979, 35, 800-804), respectively).
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(1979)
Acta Crystallogr. Sect. B
, vol.35
, pp. 800-804
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Grün, R.1
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30
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84949963475
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WILEY-VCH, Weinheim, chap. 6
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There is no a priori correlation between bulk modulus and hardness. Nevertheless, for an isotropic material both values are found empirically to be proportional to each other, as long as no plastic deformations occur: R. G. Pearson, Chemical Hardness, WILEY-VCH, Weinheim, 1997, chap. 6.
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(1997)
Chemical Hardness
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Pearson, R.G.1
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32
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85080509689
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note
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4.
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