Related papers: Modeling the Auxetic Transition for Carbon Nanotub…
Recently, a new type of two-dimensional layered material, i.e. C3N, has been fabricated by polymerization of 2,3-diaminophenazine and used to fabricate a field-effect transistor device with an on/off current ratio reaching 5.5E10 (Adv.…
The aim of the paper is the study of fluid mixtures in nanotubes by the methods of continuum mechanics. The model starts from a statistical distribution in mean-field molecular theory and uses a density expansion of Taylor series. We get a…
Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal…
We report detailed theoretical investigations of the micro-mechanics and bulk elastic properties of composites consisting of randomly distributed stiff fibers embedded in an elastic matrix in two and three dimensions. Recent experiments…
We present a model to study Young's modulus and Poisson's ratio of the composite material of amorphous nanowires. It is an extension of the model derived by two of us [Da Fonseca and Galvao, Phys. Rev. Lett. 92, 175502 (2004)] to study the…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
Recently, TersoffCG, a coarse grain potential for graphene based on Tersoff potential, has been developed. In this work, we explore this potential, applying it to the case study of a single wall carbon nanotube. We performed a series of…
Auxetic materials are of great engineering interest not only because of their fascinating negative Poisson's ratio, but also due to their increased toughness and indentation resistance. These materials are typically synthesized polyester…
Ultrathin two-dimensional nanosheets raise a rapidly increasing interest due to their unique dimensionality-dependent properties. Most of the two-dimensional materials are obtained by exfoliation of layered bulk materials or are grown on…
Sulfur-doped black phosphorus (b-P) has recently emerged as a promising candidate for next-generation electronic and optoelectronic technologies owing to its enhanced environmental stability and tunable electronic properties. In this work,…
In this study, the analysis of the mechanical response of realistic fullerene-nanotube nanotruss networks with face-centered cubic geometry is performed by using molecular dynamics with reactive potentials. In particular, the mechanical…
In this paper we consider a class of (2+1)D schematic models with four-fermion interactions that are effectively used in studying condensed-matter systems with planar crystal structure, and especially graphene. Symmetry breaking in these…
Auxetics refer to a class of engineered structures which exhibit an overall negative Poisson's ratio. These structures open up various potential opportunities in impact resistance, high energy absorption, and flexible robotics, among…
In this paper a modification of the classical Weibull Statistics is developed for nanoscale applications. It is called Nanoscale Weibull Statistics. A comparison between Nanoscale and classical Weibull Statistics applied to experimental…
Fullerene functionalized carbon nanotubes -- NanoBuds -- form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…
This paper is the first one of a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNT). Produced by rolling up a graphene sheet, SWNT owe their intriguing properties to their cylindrical…
Materials with negative Poisson's ratio, also known as auxetic materials, display exotic properties such as expansion in all directions under uni-axial tension. For their unique properties, these materials find a broad range of applications…