Material Calculation, GWT-TUD GmbH, Annabergerstrasse 240, 09125 Chemnitz, Germany.
J Phys Chem A. 2011 Jul 28;115(29):8282-7. doi: 10.1021/jp202851p. Epub 2011 Jul 1.
In this study we investigate the silylation of OH groups with different silazanes. In particular we use density functional theory and the nudged elastic band method to study the different reaction mechanisms. For the silylation reaction of hexamethyldisilazane and trimethylaminosilane with silanol, the minimum energy paths as well as the activation and reaction energies are discussed in detail. From minimum energy reaction paths we found that all studied silazanes react exothermically. Bis(dimethylamino)dimethylsilane shows the most exothermic silylation reaction with the lowest activation energies. Therefore, it is a good candidate for the chemical repair of porous films in the semiconductor k-restoring process.
在这项研究中，我们研究了不同硅烷对 OH 基团的硅烷化反应。特别地，我们使用密度泛函理论和键弛豫弹性带方法来研究不同的反应机制。对于六甲基二硅氮烷和三甲胺基硅烷与硅醇的硅烷化反应，详细讨论了最小能量路径以及活化能和反应能。从最小能量反应路径我们发现，所有研究的硅烷都发生放热反应。双（二甲基氨基）二甲基硅烷与最低的活化能表现出最放热的硅烷化反应。因此，它是半导体 k 恢复过程中多孔薄膜化学修复的良好候选物。
