In the present report mixed cubic clusters [(HAl)x(HGa)y(HIn)z(YH)4] (Y=N, P, As, x+y+z=4) and [(HM)4(NH)k(PH)1(AsH)m] (M=Al, Ga, In, k+l+m=4) are theoretically investigated for the first time. Structural parameters, vibrational frequencies and thermodynamic properties have been obtained at B3LYP/LANL2DZ(d,p) level of theory. At high temperatures, mixed clusters are predicted to be thermodynamically more stable compared to mixture of homoatomic cubanes. Nitrogen-containing clusters have higher stability toward dissociation and are formed more exothermically compared to P, As analogs. Thus, mixed nitrogen clusters are expected to serve as advanced single-source precursors for CVD of mixed alloys, such as AlxGayIn1-x-yN. Variation of the Al:Ga:In ratio is possible by using higher oligomers [HMYH]n (n=6-12).

Original languageEnglish
Pages (from-to)543-548
Number of pages6
JournalSolid-State Electronics
Volume47
Issue number3
DOIs
StatePublished - 1 Mar 2003

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Materials Chemistry
  • Electrical and Electronic Engineering

    Research areas

  • 13-15 composites, Chemical vapor deposition, Inorganic rings and clusters, Modeling, Quantum chemistry, Single-source precursors

ID: 36024312