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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes
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Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

机译：用于气相沉积工艺的单核锡烷基的计算热化学

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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.
机译：据报道，与钙钛矿氧化物的杂种分子束外延沉积中的单调类似物相比，六甲基二维菌素是更有效的前体。为了理解差异，产生了载体含有氢三氢和/或碳配体的68个单调和含蛋白分子的文库，并使用密度函数理论进行优化它们的结构。根据改性W1-F12复合热化学方法，针对各种温度（298-5000K）的每个结构计算热化学数据（形成，熵和热容量）。修饰的W1-F12法在重量元化合物中的应用是针对单核氢化机，烷基和混合酰亚烷基复合物的现有实验和计算研究的基准测试。热力学数据文库以300至1500k的部分平衡计算用于测定由四甲基锡和六甲基二酸的热解，10（-6）和760托的六甲基二维蛋白产生的气相组合物。

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