Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Conductive coordination nanosheets: Sailing to electronics, energy storage, and catalysis

H Maeda, K Takada, N Fukui, S Nagashima… - Coordination Chemistry …, 2022 - Elsevier
Abstract Coordination nanosheets (CONASHs), two-dimensional materials based on metal
complexes, have attracted a huge interest due to their wide variety of chemical structures …

Electrically regulating nonlinear optical limiting of metal-organic framework film

ZZ Ma, QH Li, Z Wang, ZG Gu, J Zhang - Nature Communications, 2022 - nature.com
Regulating nonlinear optical (NLO) property of metal− organic frameworks (MOFs) is of
pronounced significance for their scientific research and practical application, but the …

Controlling Film Formation and Host‐Guest Interactions to Enhance the Thermoelectric Properties of Nickel‐Nitrogen‐Based 2D Conjugated Coordination Polymers

HI Un, Y Lu, J Li, R Dong, X Feng… - Advanced …, 2024 - Wiley Online Library
Abstract 2D conjugated coordination polymers (cCPs) based on square‐planar transition
metal‐complexes (such as MO4, M (NH) 4, and MS4, M= metal) are an emerging class of …

What lies beneath a metal–organic framework crystal structure? New design principles from unexpected behaviors

MD Allendorf, V Stavila, M Witman… - Journal of the …, 2021 - ACS Publications
The rational design principles established for metal–organic frameworks (MOFs) allow clear
structure–property relationships, fueling expansive growth for energy storage and …

Synthesis of Single‐Layer Two‐Dimensional Metal–Organic Frameworks M3(HAT)2 (M=Ni, Fe, Co, HAT=1,4,5,8,9,12‐hexaazatriphenylene) Using an On‐Surface …

CK Lyu, YF Gao, ZA Gao, SY Mo, MQ Hua… - Angewandte …, 2022 - Wiley Online Library
Abstract 1, 4, 5, 8, 9, 12‐Hexaazatriphenylene (HAT) is one of the smallest polyheterocyclic
aromatic building blocks for forming conjugated metal–organic frameworks (cMOFs) …

Linker Aromaticity Reduces Band Dispersion in 2D Conductive Metal–Organic Frameworks

MC Demuth, CH Hendon - ACS Materials Letters, 2023 - ACS Publications
All 2D electrically conductive metal–organic frameworks (MOFs) are constructed from
hexasubstituted aromatics that oxidize during self-assembly. Since electrical conduction is …

Electronic challenges of retrofitting 2D electrically conductive MOFs to form 3D conductive lattices

KN Le, JL Mancuso, CH Hendon - ACS Applied Electronic …, 2021 - ACS Publications
Porous electrical conductors offer opportunities for next-generation energy storage solutions
and electrocatalytic technologies. Metal–organic frameworks are one of the highest porosity …

Tailoring van der Waals interactions in ultra-thin two dimensional metal–organic frameworks (MOFs) for photoconductive applications

D Dell'Angelo, I Karamanis, MR Saeb… - Physical Chemistry …, 2024 - pubs.rsc.org
The diverse structural tunability of 2-dimensional π-stacked layered metal–organic
frameworks (2D MOFs) enables the control of charge carrier mobility to achieve specific …

Modeling energy transfer and absorption spectra in layered metal–organic frameworks based on a Frenkel–Holstein Hamiltonian

D Dell'Angelo, MR Momeni, S Pearson… - The Journal of Chemical …, 2022 - pubs.aip.org
Optimizing energy and charge transfer is key in design and implementation of efficient
layered conductive metal–organic frameworks (MOFs) for practical applications. In this work …