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N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands surrounding the Fermi energy; the simplest of which may…

Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…

Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…

A coupling-limited approach for the Ullmann reaction-like on-surface synthesis of a two-dimensional covalent organic network starting from a halogenated metallo-porphyrin is demonstrated. Copper-octabromo-tetraphenylporphyrin molecules can…

State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…

The layered cobaltate CaCoO$_2$ exhibits a unique herringbone-like structure. Serving as a potential prototype for a new class of complex lattice patterns, we study the properties of CaCoO$_2$ using X-ray absorption spectroscopy (XAS) and…

Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…

Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…

We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…

4H-silicon carbide is a promising platform for solid-state quantum technology due to its commercial availability as a wide bandgap semiconductor and ability to host numerous spin-active color centers. Integrating color centers into…

Two dimensional pi conjugated metal porphyrin covalent organic frameworks were produced in aqueous solution on an iodine-modified Au(111) surface by on site azomethine coupling of Fe(III) 5,10,15,20 tetrakis(4 aminophenyl)porphyrin (FeTAPP)…

Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…

As a new class of two-dimensional (2D) materials, 2D covalent organic frameworks (COFs) are proven to possess remarkable electronic and magnetic properties. However, their mechanical behaviours remain almost unexplored. In this work, taking…

The formation of two-dimensional metal-organic frameworks (MOFs) on an inert surface of a topological insulator (TI) is a pathway to engineer quantum materials with exotic properties. MOFs featuring ferromagnetically coupled metal atoms are…

Two-dimensional (2D) metal-organic frameworks (MOFs) in a kagome lattice can exhibit strong electron-electron interactions, which can lead to tunable quantum phases including many exotic magnetic phases. While technological developments of…

High-performance thermoelectric oxides could offer a great energy solution for integrated and embedded applications in sensing and electronics industries. Oxides, however, often suffer from low Seebeck coefficient when compared with other…

We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with…

Metal-organic frameworks (MOFs) stand as one of the most promising materials for the development of advanced technologies owing to their unique combination of properties. The conventional synthesis of MOFs involves a direct reaction of the…

A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…

We present the frequency-dependant (dynamic) dielectric response of a group of topical polycrystalline zeolitic imidazolate-based metal-organic framework (MOF) materials in the extended infrared spectral region. Using synchrotron-based FTIR…