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dc.contributor.authorAlnemrat, Sufian
dc.contributor.authorHooper, Joseph P.
dc.date.accessioned2014-10-17T21:54:13Z
dc.date.available2014-10-17T21:54:13Z
dc.date.issued2014
dc.identifier.citationJournal of Physics: Conference Series 500 (2014) 172001, 18th APS-SCCM and 24th AIRAPT
dc.identifier.urihttp://hdl.handle.net/10945/43564
dc.descriptionThe article of record as published may be located at http://dx.doi.org/10.1088/1742-6596/500/17/172001en_US
dc.description.abstractWe 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.en_US
dc.rightsThis 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.en_US
dc.titleQuantum molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clustersen_US
dc.typeArticleen_US
dc.contributor.departmentPhysics
dc.description.funderThis work was funded by the Office of Naval Research.en_US


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