Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

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Hexamethylditin has been reported to be a more effective precursor compared to monotin analogs in hybrid molecular beam epitaxy depositions of perovskite oxides. To understand the differences, a library of 68 monotin- and ditin-containing molecules bearing hydrido and/or carbon-based ligands was generated, and their structures were optimized using density functional theory. On the basis of a modified W1-F12 composite thermochemical method, thermochemical data (enthalpy of formation, entropy, and heat capacity) were calculated for each structure over a range of temperatures (298-5000 K). The application of the modified W1-F12 method to heavy element compounds was benchmarked against existing experimental and computational studies of mononuclear hydrido, alkyl, and mixed hydridoalkyl complexes of silicon, germanium, and tin. The library of thermodynamic data was used in partial equilibrium calculations from 300 to 1500 K to determine gas phase compositions resulting from the pyrolysis of tetramethyltin and hexamethylditin at 10 -6 and 760 Torr.

Original languageEnglish (US)
Pages (from-to)1451-1460
Number of pages10
JournalJournal of Physical Chemistry A
Issue number7
StatePublished - Feb 21 2019

Bibliographical note

Funding Information:
This work is funded by a grant from the National Science Foundation (DMR 1607318). The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the research results reported within this paper.

Publisher Copyright:
© 2019 American Chemical Society.


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