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19830827版主
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[求助]
关于“密度泛函（DFT）”，帮忙翻译一段话！
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本人不是搞理论计算的，现在写论文需要用到密度泛函（DFT）的一些知识，哪位好心的虫虫能帮忙翻译一下下面的一段话，鄙人不胜感激！可以直接回复，发站内信，也可以发送到我的邮箱：guzheng0827@163.com。本人收到来信后，一定奉上60金币，如果翻译得非常通顺流畅，再赠送20金币！十分感谢，辛苦了！ DFT Calculations To investigate the energy and structural details of water, hydrogen and 1,3- butadiene on clean Au surface, all DFT calculations were performed with the program Dmol package in Materials Studio 4.3. The electronic structures were obtained by solving the Kohn-Sham (KS) equation self-consistently in the condition of spin unrestricted while the density functional theory was used for core electrons employing the PW91 generalized gradient approximation (GGA) to the exchange-correlation energy. Double-numeric quality basis set with polarization functions (DNP) was used. These methods were widely used in the past to study adsorption processes yielding reliable results both on adsorbents and metal surfaces. Geometry optimizations were performed with the convergence criterion of 0.004 Ha/Å for the gradient and 0.005 Å for the displacement. The metal surface was modeled by a periodical array of two-layered slabs separated by 10 Å of vacuum region. A (3×4) unit cell was chosen, which means a monolayer of adsorbates with coverage of 1/12 ML. The geometrical optimization including all degrees of freedom of adsorbates and the first layer of metal were considered. In this work, the adsorption energy (Qads) of species A on Au surface (M) is calculated according to the formula Qads(A) = EA/M-EM-EA, where E is the calculated total energy. |
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