Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework

被引：0
|
作者：
Senkevich, N. Y. [1 ]
Vrubel, I. I. [1 ]
Polozkov, R. G. [1 ]
Shelykh, I. A. [1 ,2 ]
机构：
[1] St Petersburg Natl Res Univ Informat Technol Mech, St Petersburg 197101, Russia
[2] Univ Iceland, Inst Sci, IS-107 Reykjavik, Iceland
来源：
SEMICONDUCTORS | 2018年 / 52卷 / 05期
关键词：
MOF-5;
D O I：
10.1134/S1063782618050287
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The set of theoretical approaches were used to obtain the optimized geometries, electronic structure and charge density of single layer of metal-organic framework based on Zn [Zn-2(TBAP(y) )(H2O)(2) center dot 3.5DEF](n) (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Ground state properties were researched using density functional theory with BLYP and PBE exchange-correlation functionals. The influence of the type of these approaches on the spatial structure and charge density was discussed.
引用
收藏
页码：597 / 599
页数：3
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