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Title: Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon

Abstract

We computed via first-principles density functional theory calculations (employing both the local density and generalized gradient approximations) the dimensions, bond lengths and angles, binding energy, and HOMO-LUMO gap of the following hypothetical neutral hollow octahedral molecules: B{sub 48}H{sub 24}, C{sub 48}H{sub 48}, C{sub 96}H{sub 80} (formed by bonding two C{sub 48}H{sub 48} molecules), N{sub 48}H{sub 24}, Al{sub 48}H{sub 24}, and Si{sub 48}H{sub 48}; B{sub 24}O{sub 24}, C{sub 24}O{sub 24}, N{sub 24}O{sub 24}, Al{sub 24}O{sub 24}, and Si{sub 24}O{sub 24}. Each molecule consists of a large hollow framework of six puckered eight-membered rings whose planes are either mutually perpendicular or parallel, so that each molecule possesses only eight- and nine-membered rings. The hydrides have their hydrogen atoms attached only to the two-atom bridging sites on the framework. The oxides have their oxygen atoms occupying exclusively the two-atom bridging sites of the framework alternating with the (B, C, N, Al, Si) atoms exclusively occupying the three-atom bridging sites. We also calculated the infrared spectra of the C{sub 48}H{sub 48} and the C{sub 24}O{sub 24} molecules. For the sake of comparison, we also examined the hypothetical octahedral C{sub 48} fullerene cuboctohedron (possessing four-, six-, and eight-membered rings) studied by Dunlap and Taylor. Themore » molecules based on carbon would be the most stable; those based on nitrogen would be the least stable, if at all. (c) 2000 American Institute of Physics.« less

Authors:
 [1];  [1]
  1. Idaho National Engineering and Environmental Laboratory, P.O. Box 1625, Idaho Falls, ID 83415-2208 (United States)
Publication Date:
OSTI Identifier:
20216526
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 21; Other Information: PBD: 1 Jun 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; BORON OXIDES; BORON HYDRIDES; CARBON OXIDES; HYDROCARBONS; NITROGEN OXIDES; NITROGEN HYDRIDES; ALUMINIUM OXIDES; ALUMINIUM HYDRIDES; SILICON OXIDES; SILANES; BINDING ENERGY; BOND LENGTHS; BOND ANGLE; FULLERENES; SHAPE; MOLECULAR STRUCTURE; ATOMIC CLUSTERS; CONFIGURATION; THEORETICAL DATA

Citation Formats

LaViolette, Randall A., and Benson, Michael T. Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon. United States: N. p., 2000. Web. doi:10.1063/1.481584.
LaViolette, Randall A., & Benson, Michael T. Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon. United States. doi:10.1063/1.481584.
LaViolette, Randall A., and Benson, Michael T. Thu . "Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon". United States. doi:10.1063/1.481584.
@article{osti_20216526,
title = {Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon},
author = {LaViolette, Randall A. and Benson, Michael T.},
abstractNote = {We computed via first-principles density functional theory calculations (employing both the local density and generalized gradient approximations) the dimensions, bond lengths and angles, binding energy, and HOMO-LUMO gap of the following hypothetical neutral hollow octahedral molecules: B{sub 48}H{sub 24}, C{sub 48}H{sub 48}, C{sub 96}H{sub 80} (formed by bonding two C{sub 48}H{sub 48} molecules), N{sub 48}H{sub 24}, Al{sub 48}H{sub 24}, and Si{sub 48}H{sub 48}; B{sub 24}O{sub 24}, C{sub 24}O{sub 24}, N{sub 24}O{sub 24}, Al{sub 24}O{sub 24}, and Si{sub 24}O{sub 24}. Each molecule consists of a large hollow framework of six puckered eight-membered rings whose planes are either mutually perpendicular or parallel, so that each molecule possesses only eight- and nine-membered rings. The hydrides have their hydrogen atoms attached only to the two-atom bridging sites on the framework. The oxides have their oxygen atoms occupying exclusively the two-atom bridging sites of the framework alternating with the (B, C, N, Al, Si) atoms exclusively occupying the three-atom bridging sites. We also calculated the infrared spectra of the C{sub 48}H{sub 48} and the C{sub 24}O{sub 24} molecules. For the sake of comparison, we also examined the hypothetical octahedral C{sub 48} fullerene cuboctohedron (possessing four-, six-, and eight-membered rings) studied by Dunlap and Taylor. The molecules based on carbon would be the most stable; those based on nitrogen would be the least stable, if at all. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481584},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 112,
place = {United States},
year = {2000},
month = {6}
}