相关论文: Two-Dimensional Scandium Carbide Monolayer and its…

The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…

Since the first-principles calculations in quantum chemistry precisely provide possible configurations of carbon atoms in nanocarbons, we have analyzed the geometrical structure of the possible carbon configurations and found that there…

Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…

It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many…

In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…

The transition metal carbide Sc3CoC4 consists of a quasi-one-dimensional (1D) structure with [CoC4]$_{\inft}$ polyanionic chains embedded in a scandium matrix. At ambient temperatures Sc3CoC4 displays metallic behavior. At lower…

Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…

The structure of MX3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common…

Efforts aimed at large-scale integration of nanoelectronic devices that exploit the superior electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) remain limited by the difficulties associated with manipulation and…

Valleytronics, that uses the valley index or valley pseudospin to encode information, has emerged as an interesting field of research in two-dimensional (2D) systems with promising device applications. Spin-orbit coupling (SOC) and…

Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…

We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…

Our ability to understand and tailor metal-organic interfaces is mandatory to functionalize organic complexes for next generation electronic and spintronic devices. For magnetic data storage applications, metal-carrying organic molecules,…

Using all atomistic molecular dynamics (MD) simulations we report the microscopic picture of the nanotube-dendrimer complex for PAMAM dendrimer of generation 2 to 4 and carbon nanotube of chirality (6,5). We find compact wrapping…

The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…

Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…

Structural and thermal characteristics of crystalline ropes of single-wall carbon nanotubes (SWCNTs) are investigated. Novel crystalline ropes of polygonized SWCNTs produced by laser irradiation exhibit rounded-hexagonal cross sections in…

It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…

By combining experimental techniques with ab-initio density functional theory calculations, we describe the Si/Ag(111) two-dimensional system in terms of a sp2-sp3 crystalline form of silicon characterized by a vertically distorted…