DOI: 10.1063/1.436801. The structure and vibrational frequencies of ionic clusters

The structure and vibrational frequencies of ionic clusters

10.1063/1.436801

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The table configurations of ionic clusters having the compositions (MX)n and (MX2)n are determined by numerically minimizing the total energy. Both rigid ion and polarizable ion models are used to describe the two particle interactions. Clusters of a given size and composition are found to have many stable configurations. In order to find as many stable configurations as possible, classifications based on the arrangement of small stable subunits are often helpful. In general, (MX)n clusters have high symmetry and often resemble small portions of NaCl or wurtzite lattices. (MX2)n clusters, on the other hand, often occur in forms having no symmetry, indicating their tendency to form disordered solids even with purely ionic interactions between atoms. Certain cluster sizes, for example n=5,7,11, and 13 for NaCl, have low binding energies which present barriers to crystal growth. The second derivatives of the total energy with respect to atomic displacements were evaluated numerically and the dynamical matrix diagonalized to give the vibrational frequencies of each cluster. Comparison is made with previously reported experimental infrared absorption spectra of (LiF)n and with new spectra of (PdCl2)n.

Bibliography

Martin, T. P. (1978). The structure and vibrational frequencies of ionic clusters. The Journal of Chemical Physics, 69(5), 2036â2042.

Authors 1

T. P. Martin (first)

References 17 Referenced 79

10.1103/PhysRevB.15.4071 / Phys. Rev. B (1977)
10.1080/00018737100101231 / Adv. Phys. (1971)
{'key': '2024020917012440300_r3', 'first-page': '7', 'volume': '38', 'year': '1977', 'journal-title': 'J. Phys. (Paris) Suppl.'} / J. Phys. (Paris) Suppl. (1977)
10.1103/PhysRevB.7.3906 / Phys. Rev. B (1973)
10.1103/PhysRevB.17.844 / Phys. Rev. B (1978)
10.1063/1.434697 / J. Chem. Phys. (1977)
{'key': '2024020917012440300_r7', 'first-page': '394', 'volume': '22', 'year': '1977', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1977)
10.1063/1.436039 / J. Chem. Phys. (1978)
{'key': '2024020917012440300_r8'}
10.1103/PhysRev.92.890 / Phys. Rev. (1953)
10.1016/0022-3697(61)90059-2 / J. Phys. Chem. Solids (1961)
10.1107/S0365110X59001931 / Acta Crystallogr. (1959)
10.1063/1.1734577 / J. Chem. Phys. (1963)
{'key': '2024020917012440300_r13', 'first-page': '475', 'volume': '2', 'year': '1957', 'journal-title': 'Kristallografiya'} / Kristallografiya (1957)
10.1063/1.1672304 / J. Chem. Phys. (1969)
{'key': '2024020917012440300_r15', 'first-page': '325', 'volume': '1', 'year': '1963', 'journal-title': 'Phys. Kondens. Mater.'} / Phys. Kondens. Mater. (1963)
10.1002/ange.19670790523 / Angew. Chem. (1967)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 4:26 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:53 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 7:56 a.m.)
Issued	46 years, 11 months ago (Sept. 1, 1978)
Published	46 years, 11 months ago (Sept. 1, 1978)
Published Print	46 years, 11 months ago (Sept. 1, 1978)

Funders 0

None

BibTeX

@article{Martin_1978, title={The structure and vibrational frequencies of ionic clusters}, volume={69}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.436801}, DOI={10.1063/1.436801}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Martin, T. P.}, year={1978}, month=sep, pages={2036–2042} }

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