Quantum molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clusters
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Authors
Alnemrat, Sufian
Hooper, Joseph P.
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2014
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Abstract
We report Car-Parrinello molecular dynamics simulations of the oxidation of
aluminum-cyclopentadienyl clusters currently being considered as novel fuels or energetic
materials. These clusters contain a small aluminum core surrounded by a single organic ligand
layer. The aromatic cyclopentadienyl ligands form a very strong bond with surface Al atoms,
giving rise to a stable organometallic cluster which crystallizes into a low-symmetry solid-state
material. Our calculations of an isolated cluster in oxygen show minimal reaction between
the ligand and oxygen molecules at simulation temperatures of 300 and 1000 K. Rather, in all
cases O2 diffuses through the ligand barrier, splits into atomic oxygen upon contact with the
aluminum, and forms an amorphous aluminum oxide core. Loss of aluminum-ligand units, as
expected from bond strength calculations, is not observed except following significant oxidation.
We present simple metrics to quantitatively compare the steric barrier of the outer ligands that
limits the oxidation process.
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Article
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The article of record as published may be located at http://dx.doi.org/10.1088/1742-6596/500/17/172001
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Physics
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This work was funded by the Office of Naval Research.
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Journal of Physics: Conference Series 500 (2014) 172001, 18th APS-SCCM and 24th AIRAPT
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This publication is a work of the U.S. Government as defined in Title 17, United States Code, Section 101. Copyright protection is not available for this work in the United States.