Quantum-Mechanical Modeling of the Elastic Properties of Aluminum-Based Metal-Organic Frameworks
- 作者: Saleev V.A.1, Shipilova A.V.1
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隶属关系:
- Samara State University
- 期: 卷 92, 编号 10 (2018)
- 页面: 1940-1946
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170159
- DOI: https://doi.org/10.1134/S003602441810028X
- ID: 170159
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详细
The elastic properties of some aluminum-based metal-organic framework compounds with rod atomic packings were studied. The tensors of elastic constants were calculated by the ab initio quantum-mechanical methods. The dependences of elasticity moduli on the direction were studied. They were correlated with the configurations of organic linkers and metal centers. The dependence of elastic properties on the nature of the functional group in the isoreticular series CAU-10-X was studied.
作者简介
V. Saleev
Samara State University
编辑信件的主要联系方式.
Email: saleev@samsu.ru
俄罗斯联邦, Samara, 443086
A. Shipilova
Samara State University
编辑信件的主要联系方式.
Email: alexshipilova@samsu.ru
俄罗斯联邦, Samara, 443086
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