Kaya Savaş, Robles-Navarro Andrés, Mejía Erica, Gómez Tatiana, Cardenas Carlos
Health Services Vocational School, Department of Pharmacy, Sivas Cumhuriyet University, Sivas58140, Turkey.
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Santiago Casilla653, Chile.
J Phys Chem A. 2022 Jul 14;126(27):4507-4516. doi: 10.1021/acs.jpca.1c09898. Epub 2022 Jun 29.
Using perturbation theory within the framework of conceptual density functional theory, we derive a lower bound for the lattice energy of the ionic solids. The main element of the lower bound is the Fukui potential in the nuclei of the molecule corresponding to the unit formula of the solid. Thus, we propose a model to calculate the lattice energy in terms of the Fukui potential. Our method, which is extremely simple, performs well as other methods using the crystal structure information of alkali halide solids. The method proposed here correlates surprisingly well with the experimental data on the lattice energy of a diverse series of solids having even a non-negligible covalent characteristic. Finally, the validity of the maximum hardness principle (MHP) is assessed, showing that in this case, the MHP is limited.
在概念密度泛函理论框架内使用微扰理论，我们推导出离子固体晶格能的下限。下限的主要元素是对应于固体单位化学式的分子原子核中的福井势。因此，我们提出了一个根据福井势计算晶格能的模型。我们的方法极其简单，与其他利用碱金属卤化物固体晶体结构信息的方法表现相当。这里提出的方法与一系列具有不可忽略共价特性的固体晶格能的实验数据惊人地吻合。最后，评估了最大硬度原理（MHP）的有效性，结果表明在这种情况下，MHP是有限的。
