Stability and electronic properties of 3D covalent organic frameworks

被引：0
作者：
Binit Lukose
Agnieszka Kuc
Thomas Heine
机构：
[1] Jacobs University Bremen,Center for Functional Nanomaterials, School of Engineering and Science
来源：
Journal of Molecular Modeling | 2013年 / 19卷
关键词：
Covalent organic frameworks; Density functional tight-binding; Bulk modulus; Band gap; HOMO–LUMO gap;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Covalent organic frameworks (COFs) are a class of covalently linked crystalline nanoporous materials, versatile for nanoelectronic and storage applications. 3D COFs, in particular, have very large pores and low mass densities. Extensive theoretical studies of their energetic and mechanical stability, as well as their electronic properties, have been carried out for all known 3D COFs. COFs are energetically stable and their bulk modulus ranges from 3 to 20 GPa. Electronically, all COFs are semiconductors with band gaps corresponding to the HOMO–LUMO gaps of the building units.
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页码：2143 / 2148
页数：5
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