Structures and electronic properties of metal organic frameworks: DFT and ab initio FMO calculations for model systems

2014 ◽  
Vol 612 ◽  
pp. 295-301 ◽  
Author(s):  
Takuya Sugimoto ◽  
Tatsuroh Mizushima ◽  
Akisumi Okamoto ◽  
Noriyuki Kurita
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Model Systems ◽  
Metal Organic

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<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>

scholarly journals Frontispiz: Heterometallic Actinide‐Containing Photoresponsive Metal‐Organic Frameworks: Dynamic and Static Tuning of Electronic Properties

2021 ◽  
Vol 133 (15) ◽  
Author(s):  
Corey R. Martin ◽  
Gabrielle A. Leith ◽  
Preecha Kittikhunnatham ◽  
Kyoung Chul Park ◽  
Otega A. Ejegbavwo ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic

Theoretical prediction of thermal and electronic properties of metal-organic frameworks

2019 ◽  
Vol 80 ◽  
pp. 136-151 ◽  
Author(s):  
Harmeet Kaur ◽  
Shashank Sundriyal ◽  
Virendra Kumar ◽  
Amit L. Sharma ◽  
Ki-Hyun Kim ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic

Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal–Organic Frameworks with “Structural Memory”

2019 ◽  
Vol 141 (29) ◽  
pp. 11628-11640 ◽  
Author(s):  
Otega A. Ejegbavwo ◽  
Corey R. Martin ◽  
Oyindamola A. Olorunfemi ◽  
Gabrielle A. Leith ◽  
Richard T. Ly ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Structural Memory

scholarly journals Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14260-14267 ◽  
Author(s):  
Gemechis D. Degaga ◽  
Ravindra Pandey ◽  
Chansi Gupta ◽  
Lalit Bharadwaj
Keyword(s):  
Ab Initio ◽  
Electronic Property ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic ◽  
Organic Framework

The structure–property relationships of pristine and functionalized Zn-BTC (Zn3(BTC)2) metal–organic frameworks are investigated.

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

scholarly journals Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

2015 ◽  
Vol 119 (28) ◽  
pp. 16058-16071 ◽  
Author(s):  
Emmanuel Haldoupis ◽  
Joshua Borycz ◽  
Huiliang Shi ◽  
Konstantinos D. Vogiatzis ◽  
Peng Bai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co2 Adsorption ◽  
Force Fields ◽  
Metal Organic Frameworks ◽  
Metal Organic

Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

2015 ◽  
Vol 54 (17) ◽  
pp. 8251-8263 ◽  
Author(s):  
Andreas Mavrandonakis ◽  
Konstantinos D. Vogiatzis ◽  
A. Daniel Boese ◽  
Karin Fink ◽  
Thomas Heine ◽  
...  
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Metal Ion ◽  
Metal Organic Frameworks ◽  
Ab Initio Study ◽  
Metal Organic
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