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Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
The new paradigm of heterostructures based on two-dimensional (2D) atomic crystals has already led to the observation of exciting physical phenomena and creation of novel devices. The possibility of combining layers of different 2D…
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em ab initio} density functional calculations with a continuum elasticity theory approach that…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
A new hyperelastic material model is proposed for graphene-based structures, such as graphene, carbon nanotubes (CNTs) and carbon nanocones (CNC). The proposed model is based on a set of invariants obtained from the right surface…
This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the…
We study the optical properties of lowest-energy carbon allotropes in the infrared, visible and ultra-violet ranges of light in the general gradient approximation of the density functional theory. In our calculations we used the…
The exchange interaction between nanostructured components is an effective way to enhance the magnetic properties of materials. This effect is used in exchange-coupled magnetic composites, which properties are governed by synergetic impact…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
Colloidal nanocrystals are a promising fluorescent class of materials, whose spontaneous emission features can be tuned over a broad spectral range via their composition, geometry and size. However, towards embedding nanocrystals films in…
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are…
Molecular contamination of a grazing incidence collector for extreme ultraviolet (EUV) lithography was experimentally studied. A carbon film was found to have grown under irradiation from a pulsed tin plasma discharge. Our studies show that…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…