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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 19, Number 12
BKCSDE 19(12)
December 20, 1998 

Molecular Orbital Studies of Bonding Characters of Al-N, Al-C, and N-C Bonds in Organometallic Precursors to AlN Thin Films
Kee Hag Lee, Sung Soo Park, Han Myoung Lee, Su Jin Park, Hang Soo Park, Yoon Sup Lee, Yunsoo Kim, Sehun Kim, Chan Gyun Jo, Heui Man Eun
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.
1314 - 1319
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