Metal-to-Semiconductor Transition in Two-Dimensional Metal–Organic Frameworks: An Ab Initio Dynamics Perspective

Author(s):  
Zeyu Zhang ◽  
David Dell’Angelo ◽  
Mohammad R. Momeni ◽  
Yuliang Shi ◽  
Farnaz A. Shakib
2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>


CrystEngComm ◽  
2021 ◽  
Author(s):  
Qing Luo ◽  
Zhen Ding ◽  
Huamin Sun ◽  
Zhen Cheng ◽  
Naien SHI ◽  
...  

Ultrathin two-dimensional (2D) metal-organic framework (MOF) nanosheets are prosperous advanced materials due to their particularly thin thickness and exposed active sites. The difficulty in the controlled synthesis of 2D MOF...


Author(s):  
Jiajun Song ◽  
Jianzhong Zheng ◽  
Anneng Yang ◽  
Hong Liu ◽  
Zeyu Zhao ◽  
...  

Two-dimensional (2D) conductive metal-organic frameworks (MOFs) can not only inherit the high porosity and tailorability of traditional MOFs but also exhibit unique charge transport properties, offering promising opportunities for applications...


2021 ◽  
Author(s):  
Aylin Aykanat ◽  
Zheng Meng ◽  
Robert M. Stolz ◽  
Colin T. Morrell ◽  
Katherine A. Mirica

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