Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

被引：24

作者：

Gu, Zhi-Gang ^{[1
,2
]}

Heinke, Lars ^{[1
]}

Woell, Christof ^{[1
]}

Neumann, Tobias ^{[3
]}

Wenzel, Wolfgang ^{[3
]}

Li, Qiang ^{[3
]}

Fink, Karin ^{[3
]}

Gordan, Ovidiu D. ^{[4
]}

Zahn, Dietrich R. T. ^{[4
]}

机构：

[1] KIT, IFG, D-76344 Eggenstein Leopoldshafen, Germany

[2] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

[3] KIT, Inst Nanotechnol INT, D-76344 Eggenstein Leopoldshafen, Germany

[4] Tech Univ Chemnitz, Semicond Phys, D-09107 Chemnitz, Germany

来源：

APPLIED PHYSICS LETTERS | 2015年 / 107卷 / 18期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; MAGNETIC-PROPERTIES; THIN-FILMS; EFFICIENCY; STABILITY; FERROCENE; GAP;

D O I：

10.1063/1.4934737

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly "simple" MOF, the excitation spectra cannot be explained by a superposition of "intra-unit" excitations within the individual building blocks. Instead, "inter-unit" excitations also have to be considered. (C) 2015 AIP Publishing LLC.

引用

页数：5

共 45 条

[1] Probing the Lewis acidity and catalytic activity of the metal-organic framework [Cu3(btc)2] (BTC = benzene-1,3,5-tricarboxylate) [J].