scholarly journals Density Functional Theory Analysis of Carboxylate-Bridged Diiron Units in Two-Dimensional Metal−Organic Grids

2006 ◽  
Vol 128 (17) ◽  
pp. 5634-5635 ◽  
Author(s):  
Ari P. Seitsonen ◽  
Magalí Lingenfelder ◽  
Hannes Spillmann ◽  
Alexandre Dmitriev ◽  
Sebastian Stepanow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensional ◽  
Theory Analysis ◽  
Functional Theory ◽  
Metal Organic

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

Substituent effects on through-space intervalence charge transfer in cofacial metal–organic frameworks

2021 ◽  
Author(s):  
Patrick W. Doheny ◽  
Carol Hua ◽  
Bun Chan ◽  
Floriana Tuna ◽  
David Collison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Substituent Effects ◽  
Electronic Coupling ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural Modifications ◽  
Intervalence Charge Transfer ◽  
Metal Organic

Using a combined experimental, theoretical and density functional theory analysis, important insights into the effects of structural modifications on the degree of electronic coupling and rate of electron transfer are obtained for the framework [Zn(BPPFTzTz)(tdc)]·2DMF.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

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