BAC-MP4 predictions of thermochemistry for gas-phase indium compounds in the In-H-C-O-Cl system.
The BAC-MP4 methodology has been used to calculate the heats of formation and associated thermodynamic parameters for a family of 51 different one-, two-, and three-coordinate indium compounds. The ligands explored were H, CH3, C2H5, OH, OCH3, and Cl. The BAC-MP4 methodology was calibrated by both experimental data and high-level coupled-cluster calculations. The results agree well with the small amount of published experimental data on InHn and InCln species. A linear variation in compound heats of formation with ligand substitution is identified. For example, the heat of formation gradient, Delta(DeltaHf degrees)/Deltan, in the series InHn-3Cln (n=0-3), is -89.6 kcal/mol, with R=1.000. Additionally, trends in bond strengths, bond angles, and bond dissociation energies (BDEs) depending on ligand identity are identified. The BDEs decrease monotonically with increasing atomic number in group III and show similar variations among ligand systems for different metals. These observations and results can be combined with the data from previous studies to guide the selection of CVD precursors and experimental parameters for thin-film deposition of indium-containing materials for semiconductor and optical thin-film applications.
Skulan
Andrew J
AJ
Sandia National Laboratories, Livermore, California 94551-0969, USA.
Nielsen
Ida M B
IM
Melius
Carl F
CF
Allendorf
Mark D
MD