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том 51
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издание 1
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страницы 27-32
On the calculation of the lattice energy of ionic crystals using the detailed electron-density distribution. I. Treatment of spherical atomic distributions and application to NaF
Тип публикации: Journal Article
Дата публикации: 1995-01-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01087673, 16005724
Structural Biology
Краткое описание
Ewald's method of accelerated convergence [Ewald (1921). Ann. Phys. (Leipzig), 64, 253–287] is generalized to calculate the electrostatic potential of a crystal in which the atoms have overlapping spherical densities. The algorithm is applied to the cubic NaF crystal. The potentials at the Na and F nuclei are calculated for the free-ion model and for the results from a κ refinement of the experimental data of Howard & Jones [Acta Cryst. (1977), A33, 776–783]. The κ refinement indicates an incomplete charge transfer but gives an electrostatic energy close to that of the point-charge model with full charge transfer and a lattice energy that is in good agreement with the experimental value.
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Su Z., Coppens P. On the calculation of the lattice energy of ionic crystals using the detailed electron-density distribution. I. Treatment of spherical atomic distributions and application to NaF // Acta Crystallographica Section A Foundations of Crystallography. 1995. Vol. 51. No. 1. pp. 27-32.
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Su Z., Coppens P. On the calculation of the lattice energy of ionic crystals using the detailed electron-density distribution. I. Treatment of spherical atomic distributions and application to NaF // Acta Crystallographica Section A Foundations of Crystallography. 1995. Vol. 51. No. 1. pp. 27-32.
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TY - JOUR
DO - 10.1107/S0108767394004447
UR - https://doi.org/10.1107/S0108767394004447
TI - On the calculation of the lattice energy of ionic crystals using the detailed electron-density distribution. I. Treatment of spherical atomic distributions and application to NaF
T2 - Acta Crystallographica Section A Foundations of Crystallography
AU - Su, Z.
AU - Coppens, P.
PY - 1995
DA - 1995/01/01
PB - International Union of Crystallography (IUCr)
SP - 27-32
IS - 1
VL - 51
SN - 0108-7673
SN - 1600-5724
ER -
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@article{1995_Su,
author = {Z. Su and P. Coppens},
title = {On the calculation of the lattice energy of ionic crystals using the detailed electron-density distribution. I. Treatment of spherical atomic distributions and application to NaF},
journal = {Acta Crystallographica Section A Foundations of Crystallography},
year = {1995},
volume = {51},
publisher = {International Union of Crystallography (IUCr)},
month = {jan},
url = {https://doi.org/10.1107/S0108767394004447},
number = {1},
pages = {27--32},
doi = {10.1107/S0108767394004447}
}
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MLA
Скопировать
Su, Z., and P. Coppens. “On the calculation of the lattice energy of ionic crystals using the detailed electron-density distribution. I. Treatment of spherical atomic distributions and application to NaF.” Acta Crystallographica Section A Foundations of Crystallography, vol. 51, no. 1, Jan. 1995, pp. 27-32. https://doi.org/10.1107/S0108767394004447.