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首页> 外文期刊>Chemistry: A European journal >The Si–Sn Chemical Bond: An Integrated Thermochemical and QuantumMechanical Study of the SiSn Diatomic Molecule and Small Si-Sn Clusters
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The Si–Sn Chemical Bond: An Integrated Thermochemical and QuantumMechanical Study of the SiSn Diatomic Molecule and Small Si-Sn Clusters

机译：Si-Sn化学键：SiSn双原子分子和小的Si-Sn团簇的综合热化学和量子力学研究

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摘要

The silicon–tin chemicalbond has been investigated by a studyof the SiSn diatomic molecule and anumber of new polyatomic Si_xSn_ymol-ecules. These species, formed in thevapor produced from silicon–tin mix-tures at high temperature, were experi-mentally studied by using a Knudseneffusion mass spectrometric technique.The heteronuclear diatomic SiSn, to-gether with the triatomic Si_2Sn andSiSn_2and tetratomic Si_3Sn, 2Sn_2, andSiSn_3species, were identified in thevapor and studied in the overall tem-perature range 1474-1944 K. The atom-ization energy of all the above mole-cules was determined for the first time(values in kJ mol~(-1)): 233.0 ± 7.8 (SiSn),625.6 ± 11.6 (Si2Sn), 550.2±10.7(SiSn2), 1046.1 +19.9 (Si3Sn), 955.2 +26.8 (Si_2Sn_2), and 860.2 ± 19.0 (SiSn_3).In addition, a computational study ofthe ground and low-lying excited elec-tronic states of the newly identifiedmolecules has been made. These elec-tronic-structure calculations were per-formed at the DFT-B3LYP/cc-pVTZ and CCSD(T)/cc-pVTZ levels, and CCSD(T)/cc-pVTZ levels, and al-lowed the estimation of reliable molec-ular parameters and hence the thermalfunctions of the species under study.Computed atomization energies werealso derived by taking into accountspin–orbit corrections and extrapola-tion to the complete basis-set limit. Acomparison between experimental andtheoretical results is presented. Revisedvalues of (716.5 ± 16) kJ mol~(-1)(Si_3) and(440 ± 20) kJ mol~(-1)(Sn_3) are also pro-posed for the atomization energies ofthe Si_3and Sn_3 moleculs.
机译：硅锡化学键已通过对SiSn双原子分子和许多新的多原子Si_xSn_ymol-ecules的研究进行了研究。这些物种是在高温条件下由硅锡混合物产生的蒸气中形成的，使用Knudsenfusion质谱技术进行了实验研究。异核双原子SiSn与三原子Si_2Sn和SiSn_2以及四原子Si_3Sn，2Sn_2和SiSn_3物种一起在蒸汽中被鉴定出来，并在整个温度范围1474-1944 K中进行了研究。首次确定了上述所有分子的原子化能（kJ mol〜（-1）中的值）：233.0 ±7.8（SiSn），625.6±11.6（Si2Sn），550.2±10.7（SiSn2），1046.1 +19.9（Si3Sn），955.2 +26.8（Si_2Sn_2）和860.2±19.0（SiSn_3）。此外，还对地面进行了计算研究并建立了新识别分子的低洼激发电子态。这些电子结构计算是在DFT-B3LYP / cc-pVTZ和CCSD（T）/ cc-pVTZ级别以及CCSD（T）/ cc-pVTZ级别进行的，从而降低了对可靠性的估计。还通过考虑自旋轨道校正和外推到完整的基集极限来推导计算的雾化能量。给出了实验结果与理论结果之间的比较。还针对Si_3和Sn_3分子的雾化能量提出了（716.5±16）kJ mol〜（-1）（Si_3）和（440±20）kJ mol〜（-1）（Sn_3）的修正值。

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