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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A charge-dipole model for the static polarizability of nanostructures including aliphatic, olephinic, and aromatic systems
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A charge-dipole model for the static polarizability of nanostructures including aliphatic, olephinic, and aromatic systems

机译：电荷偶极子模型，用于纳米结构的静态极化率，包括脂肪族，油脂族和芳香族体系

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摘要

We present an electrostatic interaction model for the calculation of the static electronic polarization of hydrocarbons. In previous work, models have often been presented for one single type of hydrocarbons. Here, we discuss the different requirements for a model to describe aliphatic, olephinic, and aromatic systems. The model is based on the representation of the carbon and hydrogen atoms by induced electric charges and dipoles, where the actual values of the charges and dipoles are those that minimize the electrochemical energy of the molecule. The electrostatic interactions are described in terms of normalized propagators, which improves both the consistency and the numerical stability of the technique. For the calibration of our model, we sought at reproducing the molecular polarizabilities obtained by current density functional theory for a set of 48 reference structures. We propose parameters for each type of hydrocarbon, which provide an excellent agreement with the reference data (relative error on the mean molecular polarizabilities of 0.5, 1.4, and 1.9% for alkanes, alkenes, and aromatic molecules, respectively). We also propose parameters based on the local environment of each atom, which are better suited for the description of more complex molecules. We finally study the polarizability of fullerenes and small hydrogen-terminated (5,5) carbon nanotubes.
机译：我们提出了一种静电相互作用模型，用于计算碳氢化合物的静态电子极化。在以前的工作中，经常会提出一种单一类型的碳氢化合物的模型。在这里，我们讨论了描述脂肪族，油族和芳香族体系的模型的不同要求。该模型基于感应电荷和偶极子对碳原子和氢原子的表示，其中电荷和偶极子的实际值是使分子的电化学能最小化的值。静电相互作用用归一化传播剂进行描述，这改善了该技术的一致性和数值稳定性。为了校准我们的模型，我们试图再现由电流密度泛函理论为一组48个参考结构获得的分子极化率。我们提出了每种烃的参数，这些参数与参考数据（与烷烃，烯烃和芳烃分子的平均分子极化率分别为0.5％，1.4％和1.9％的相对误差）提供了极好的一致性。我们还根据每个原子的局部环境提出参数，这些参数更适合于描述更复杂的分子。最后，我们研究了富勒烯和小的氢封端的（5,5）碳纳米管的可极化性。

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