Publications

BAC-MP4 predictions of thermochemistry for gas-phase antimony compounds in the Sb-H-C-O-Cl system

Skulan, Andrew J.; Nielsen, Ida M.B.; Melius, Carl F.; Allendorf, Mark D.

Calibrated by both experimental data and high-level coupled-cluster calculations, the BAC-MP4 methodology was applied to 51 SbL n (L = H, CH 3, C 2H 5, Cl, and OH, n = 1-5) molecules, providing calculated heats of formation and associated thermodynamic parameters. These data identify a linear variation in heats of formation with ligand substitution, trends in bond dissociation energies (BDEs) with ligand identity [BDE(Sb-C 2H 5) < BDE(Sb-CH 3) < BDE(Sb-H) < BDE(Sb-Cl) < BDE(Sb-OH)], and a monotonie decrease in BDE upon successive ligand elimination. The linear variation in BDE is consistent with the behavior of other group V elements, in contrast to the characteristic high-low-high trend of adjacent group III (In) and group IV (Sn) elements. Additionally, these data complement those of previous studies of metal-organic species and provide a foundation of thermochemical data that can aid in the selection of CVD precursors and deposition conditions for the growth of antimony-containing materials. © 2006 American Chemical Society.