Bonding configurations of acetylene adsorbed on the Si(100)-2×1 surface predicted by density functional cluster model calculations
Bonding configurations of acetylene adsorbed on the Si(100)-2×1 surface predicted by density functional cluster model calculations
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密度泛函团簇模型计算预测Si(100)-2×1表面吸附乙炔的键构型
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
M. Lin
中科院分区：
文献类型：
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作者：
Xin Lu;M. Lin
本文采用杂化密度泛函B3 LYP方法结合原子簇表面模型研究了C_2H_2在Si（100）-2_1表面的吸附。C2 H2的四种成键构型
吸附在
两种具有C2 H2二-σ键的键合构型产生了高且相当的吸附能（>60 kcal mol−1），而两种具有C2 H2四-σ键合在两个相邻Si二聚体上的键合构型产生了较低但相当大的吸附能，吸附能集中在44 kcal mol−1左右。C_2H_2成键构型振动频率的计算
发现di-σ键结构与实验HREELS谱合理一致
在文献中报道（M. Nishijima，J. Yoshinobu，H. Tsuda和M.昂奇，冲浪。科学，1987，192，383; C.黄，W. Widdra，X.
S. Wang和W. H.温伯格，J. Vac. Sci. A，1993，11，2250）。
We have used the hybrid density functional B3LYP method in combination with cluster surface models to study the adsorption of C2H2 on the Si(100)-2×1 surface. Four bonding configurations of C2H2
adsorption on a
single Si dimer and on two neighboring dimers have been found. Two bonding configurations with C2H2 di-σ bonds result in high and comparable adsorption energies (>60 kcal mol−1), whereas the two bonding configurations with C2H2 tetra-σ bonded over two neighboring Si dimers give lower, but substantial, adsorption energies centering around 44 kcal mol−1. The calculated vibrational frequencies for the bonding configurations with C2H2
di-σ bonded structures are found to be in reasonable agreement with the experimental HREELS spectra
reported in the literature (M. Nishijima, J. Yoshinobu, H. Tsuda and M. Onchi, Surf. Sci., 1987, 192, 383; C. Huang, W. Widdra, X.
S. Wang and W. H. Weinberg, J. Vac. Sci. Technol. A, 1993, 11, 2250).