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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Determination of the electric charge distribution in an amorphous material. II. Evaluation of the Madelung potentials and computation of the electric charges
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Determination of the electric charge distribution in an amorphous material. II. Evaluation of the Madelung potentials and computation of the electric charges

机译：确定非晶态材料中的电荷分布。二。马德隆电位的评估和电荷的计算

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All the empirical methods used to estimate the charge distribution in a given chemical composite relay on the possibility to describe the system through a set of chemical and physical parameters. For systems with known structure, some authors were able to reproduce the charge distribution on atoms in very good agreement with those worked out using ab initio calculations: the knowledge of the composite structure allow the use of orbital electronegativities or the exact computation of the electric potentials as functions of the atoms electric charge. On the other hand there are in literature some examples in which empirical methods are applied also in the case of disordered materials. In this case the lack of any structural symmetry prevent the exact calculation of both the orbital electronegativities and of the Madelung potentials and the results may be quite different in relation to the method applied. This article describe novel algorithms to improve the evaluation of the Madelung potentials in amorphous systems. Further, the introduction of an iterative process in the Electronegativity Equalization Method enables a more reliable estimate of the charge distribution. (C) 2004 Elsevier B.V. All rights reserved.
机译：用于估计给定化学复合继电器中电荷分布的所有经验方法，都可以通过一组化学和物理参数来描述系统。对于具有已知结构的系统，一些作者能够与使用从头算术得出的结果非常吻合地重现原子上的电荷分布：对复合结构的了解允许使用轨道电负性或精确地计算电势作为原子电荷的函数。另一方面，在文献中有一些实例，其中在无序材料的情况下也采用了经验方法。在这种情况下，缺乏任何结构对称性会妨碍对轨道电负性和马德隆势的精确计算，结果与所采用的方法可能会完全不同。本文介绍了新颖的算法，以改善对非晶系统中的马德隆电势的评估。此外，在电负性均衡方法中引入迭代过程使电荷分布的估计更可靠。 （C）2004 Elsevier B.V.保留所有权利。

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