DOI: 10.1063/1.472111. The condensed phases of carboranes

10.1063/1.472111

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An atom–atom Lennard-Jones (LJ) model for the intermolecular potential of carborane molecules (B10C2H12) is developed and used in a series of classical constant-pressure molecular dynamics simulations of p-, m- and o-carborane crystals, at several temperatures and zero pressure. The potential model reproduces many structural and dynamical properties of these crystals, in particular the high temperature orientationally disordered plastic phase common to the three compounds. This work stresses the need of further experimental data to improve the potential model.

Bibliography

Gamba, Z., & Powell, B. M. (1996). The condensed phases of carboranes. The Journal of Chemical Physics, 105(6), 2436â2440.

Authors 2

Z. Gamba (first)
B. M. Powell (additional)

References 17 Referenced 19

10.1103/PhysRevB.50.4787 / Phys. Rev. B (1994)
10.1021/cr00010a005 / Chem. Rev. (1992)
{'key': '2024021019515476300_r3', 'first-page': '203', 'volume': '1', 'year': '1994', 'journal-title': 'J. Chem. Soc., Perkin Trans.'} / J. Chem. Soc., Perkin Trans. (1994)
{'key': '2024021019515476300_r4', 'first-page': '68', 'volume': '10', 'year': '1990', 'journal-title': 'Sci. Am.'} / Sci. Am. (1990)
10.1063/1.1673841 / J. Chem. Phys. (1970)
10.1021/cr00010a005 / Chem. Rev. (1992)
10.1016/0009-2614(82)83596-3 / Chem. Phys. Lett. (1982)
10.1063/1.439702 / J. Chem. Phys. (1980)
10.1021/ic00309a013 / Inorg. Chem. (1989)
10.1063/1.440511 / J. Chem. Phys. (1980)
{'key': '2024021019515476300_r11', 'first-page': '344', 'volume': '216', 'year': '1974', 'journal-title': 'Dokl. Chem. Proc. Acad. Sci. USSR'} / Dokl. Chem. Proc. Acad. Sci. USSR (1974)
{'key': '2024021019515476300_r12', 'first-page': '212', 'volume': '2', 'year': '1971', 'journal-title': 'Bull. Acad. Sci. USSR, Div. Chem. Sci.'} / Bull. Acad. Sci. USSR, Div. Chem. Sci. (1971)
10.1063/1.1701684 / J. Chem. Phys. (1967)
10.1063/1.455355 / J. Chem. Phys. (1988)
10.1080/00268978300102311 / Mol. Phys. (1983)
10.1080/00268978300102851 / Mol. Phys. (1983)
10.1063/1.431836 / J. Chem. Phys. (1975)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:52 p.m.)
Indexed	1 year ago (Aug. 27, 2024, 1:08 a.m.)
Issued	29 years ago (Aug. 8, 1996)
Published	29 years ago (Aug. 8, 1996)
Published Print	29 years ago (Aug. 8, 1996)

Funders 0

None

BibTeX

@article{Gamba_1996, title={The condensed phases of carboranes}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472111}, DOI={10.1063/1.472111}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gamba, Z. and Powell, B. M.}, year={1996}, month=aug, pages={2436–2440} }

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