Stability and electronic properties of 3D covalent organic frameworks

被引：32

作者：

Lukose, Binit ^{[1
]}

Kuc, Agnieszka ^{[1
]}

Heine, Thomas ^{[1
]}

机构：

[1] Jacobs Univ Bremen, Sch Sci & Engn, Ctr Funct Nanomat, D-28759 Bremen, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 05期

关键词：

Covalent organic frameworks; Density functional tight-binding; Bulk modulus; Band gap; HOMO-LUMO gap; HYDROGEN STORAGE; RETICULAR SYNTHESIS; CRYSTALLINE; ADSORPTION; CHEMISTRY; METHANE; DESIGN; CONSTRUCTION; SIMULATION; DIFFUSION;

D O I：

10.1007/s00894-012-1671-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

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.

引用

页码：2143 / 2148

页数：6

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