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| Title: | TRENDS IN THE PROPERTIES OF SELECTED METAL-ORGANIC FRAMEWORK STRUCTURES: A THEORETICAL STUDY | |
| DOI No: | 10.1142/9789812838025_0016 | |
| Source: | MATERIALS ISSUES IN A HYDROGEN ECONOMY (pp 173-183) | |
| Author(s): | AGNIESZKA KUC
Physical Chemistry, Technical University Dresden, Bergstr. 66b, 01062 Dresden, Germany JAN-OLE JOSWIG Corresponding author. Physical Chemistry, Technical University Dresden, Bergstr. 66b, 01062 Dresden, Germany ANDREY ENYASHIN Physical Chemistry, Technical University Dresden, Bergstr. 66b, 01062 Dresden, Germany GOTTHARD SEIFERT Physical Chemistry, Technical University Dresden, Bergstr. 66b, 01062 Dresden, Germany |
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| Abstract: | A density-functional based tight-binding method was employed for systematic studies of the structural, mechanical and electronic properties of a series of metal-organic framework (MOF) materials. We have considered cubic arrays of Zn4O(CO2)6 (connector) units connected by different types of organic secondary building blocks (linkers). We show that these materials are stable having bulk moduli in the range of 0.5 – 24 GPa, which increase with decreasing linker size. All MOFs are semiconductors or insulators with band gaps of 1.0 – 5.5 eV. These are mainly determined by the band gaps of the linkers. First results on a Cu-based MOF are presented as well. | |
| Full Text: | View full text in PDF format (452KB) | |
| TOC: | Back to Table of Contents | |
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