金属
兴奋剂
Atom(片上系统)
电子结构
导带
金属有机骨架
化学
密度泛函理论
星团(航天器)
电子能带结构
无机化学
材料科学
吸附
分子
物理化学
化学物理
计算化学
凝聚态物理
光电子学
有机化学
嵌入式系统
电子
物理
量子力学
计算机科学
程序设计语言
作者
Miguel Fuentes‐Cabrera,D. M. C. Nicholson,Bobby G. Sumpter,Michael Widom
摘要
We investigate the possibility of tailoring the electronic properties of isoreticular metal-organic materials by replacing the metal atom in the metal-organic cluster and by doping. The electronic structure of M-IRMOF1, where IRMOF1 stands for isoreticular metal-organic framework 1 and M=Be, Mg, Ca, Zn, and Cd, was examined using density-functional theory. The results show that these materials have similar band gaps (ca. 3.5eV) and a conduction band that is split into two bands, the lower of which has a width that varies with metal substitution. This variation prompted us to investigate whether doping with Al or Li could be used to tailor the electronic properties of the Zn-IRMOF1 and Be-IRMOF1 materials. It is shown that replacing one metal atom with Al can effectively be used to create IRMOFs with different metallic properties. On the other hand, adding Li produces structural changes that render this approach less suitable.
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