Stability and electronic properties of 3D covalent organic frameworks

Binit Lukose; Agnieszka Kuc; Thomas Heine

doi:10.1007/s00894-012-1671-1

Stability and electronic properties of 3D covalent organic frameworks

Binit Lukose, Agnieszka Kuc, Thomas Heine

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	2143-2148
Number of pages	6
Journal	Journal of Molecular Modeling
Volume	19
Issue number	5
DOIs	https://doi.org/10.1007/s00894-012-1671-1
Publication status	Published - 2013 May

All Science Journal Classification (ASJC) codes

Catalysis
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Computational Theory and Mathematics
Inorganic Chemistry

Access to Document

10.1007/s00894-012-1671-1

Cite this

@article{995b2619bed54e95b3ab1832929632e5,

title = "Stability and electronic properties of 3D covalent organic frameworks",

abstract = "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.",

author = "Binit Lukose and Agnieszka Kuc and Thomas Heine",

year = "2013",

month = may,

doi = "10.1007/s00894-012-1671-1",

language = "English",

volume = "19",

pages = "2143--2148",

journal = "Journal of Molecular Modeling",

issn = "1610-2940",

publisher = "Springer Verlag",

number = "5",

}

TY - JOUR

T1 - Stability and electronic properties of 3D covalent organic frameworks

AU - Lukose, Binit

AU - Kuc, Agnieszka

AU - Heine, Thomas

PY - 2013/5

Y1 - 2013/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84884184432&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84884184432&partnerID=8YFLogxK

U2 - 10.1007/s00894-012-1671-1

DO - 10.1007/s00894-012-1671-1

M3 - Article

AN - SCOPUS:84884184432

SN - 1610-2940

VL - 19

SP - 2143

EP - 2148

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 5

ER -

Stability and electronic properties of 3D covalent organic frameworks

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this