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Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
Specific strength (strength/density) is a crucial factor while designing high load bearing architecture in areas of aerospace and defence. Strength of the material can be enhanced by blending with high strength component or, by compositing…
To delve deeply into the nonlinear large-deformation and fracture behaviors of 2D carbon nanostructures (2D CNs), including bilayer graphene, diamane, and their transitional structures, this paper introduces a multiscale auxiliary nodes…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
Mechanical metamaterials often exhibit pattern transformations through instabilities, enabling applications in, e.g., soft robotics, sound reduction, and biomedicine. These transformations and their resulting mechanical properties are…
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…
Triply Periodic Minimal Surfaces (TPMS) possess locally minimized surface area under the constraint of periodic boundary conditions. Different families of surfaces were obtained with different topologies satisfying such conditions. Examples…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
The fabrication of well-defined, low-dimensional diamondoid-based materials is a promising approach for tailoring diamond properties such as superconductivity. On-surface self-assembly of halogenated diamondoids under ultrahigh vacuum…
We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice will also favor an analogous three-dimensional (3D)…
Architected materials achieve unique mechanical properties through precisely engineered microstructures that minimize material usage. However, a key challenge of low-density materials is balancing high stiffness with stable deformability up…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene's isolation, a wide range of 2D carbon materials has been suggested, each with…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…