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We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds…
In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4 and C10N3 stoichiometries are predicted. First-principles simulations were accordingly employed to evaluate stability and explore the mechanical, electronic and…
Near room temperature, thin films of MnAs spontaneously align into two phases, one ferromagnetic and the other paramagnetic. These two phases take the intriguing form of nanoscale "wires." In this experiment, we investigate the spontaneous…
Fuels dispersed with engineered nanoparticle additives, or nanofuels, are desirable for the vastly different combustion properties such as combustion rate and ignition delay they exhibit compared to base fuels. The stability of such…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
We report on the theoretical discovery of Iron monocarbide binary sheets stabilized at two-dimensional confined space, which we call tetragonal-FeC (t-FeC) and orthorhombic-FeC (o-FeC), respectively. From the energy viewpoint, the proposed…
The synthesis of one-dimensional van der Waals heterostructures was realized recently, which opens up new possibilities for prospective applications in electronics and optoelectronics. The even reduced dimension will enable novel properties…
The interest in monomolecular films as electric conductors arises from the search for innovative materials. The utility of non-covalently bonded films is limited because they are mechanically unstable and consist of poorly connected…
We develop a continuous theory of low-frequency dynamics for nanotubes with truly two-dimensional (2D) walls constituted by single-atom monolayer. In this frame topological bending elasticity of the monolayer is not related to its vanishing…
Solar cell designs based on disordered nanostructures tend to have higher efficiencies than structures with uniform absorbers, though the reason is poorly understood. To resolve this, we use a semi-analytic approach to determine the…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
Carbon nanotubes are a feverishly-studied topic in the scientific community as of late. Mathematically, they can be modeled with a quantum graph. Here we consider a structure somewhat similar to carbon nanotubes, another quantum graph that…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Extensive Monte Carlo simulations of helium-4 monolayer films adsorbed on weak substrates have been carried out, aimed at ascertaining the possible occurrence of a quasi-two-dimensional supersolid phase. Only crystalline films not…
We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the nanotubes on a hexagonal lattice. These…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on the other hand, is often present in 2D materials. Structural…