Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Orbital Studies of Bonding Characters of Al-N, Al-C, and N-C Bonds in Organometallic Precursors to AIN Thin Films

  • Published : 1998.12.20
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Abstract

Electronic structures and properties of the organometallic precursors [Me2AlNHR]2 (R =Me, iPr, and tBu) have been calculated by the semiempirical (ASED-MO, MNDO, AM1 and PM3) methods. Optimized structures obtained from the MNDO, AM1, and PM3 calculations indicate that the N-C bond lengths are considerably affected by the change of the R groups bonded to nitrogen, but the bond lengths of the Al-N and Al-C bonds are little affected. This result is useful in explaining the experimental results for the elimination of the R groups bonded to nitrogen, and could serve as a guide in designing an optimum precursor for the AlN thin film formation.

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