title: BAC-MP4 predictions of thermochemistry for gas-phase antimony compounds in the Sb-H-C-O-Cl system.
abstract: 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(2)H(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(2)H(5)) < BDE(Sb-CH(3)) < BDE(Sb-H) < BDE(Sb-Cl) < BDE(Sb-OH)], and a monotonic 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.
authors.affiliation: Sandia National Laboratories, Livermore, California 94551-0969, USA.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Skulan
authors.forename: Ida M B
authors.initials: IM
authors.lastname: Nielsen
authors.forename: Carl F
authors.initials: CF
authors.lastname: Melius
authors.forename: Mark D
authors.initials: MD
authors.lastname: Allendorf