相关论文: Spontaneous graphitization of ultrathin cubic stru…
The electronic and structural properties of atomically thin materials can be controllably tuned by assembling them with an interlayer twist. During this process, constituent layers spontaneously rearrange themselves in search of a lowest…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
We propose a class of networks which can be regarded as an extension of the graphitic network. These networks are constructed so that surface states with non-bonding character (edge states) are formed in a tight-binding model with one…
Ultrathin films of widely different materials exhibit a dramatic enhancement of projectile penetration resistance under high--velocity impact. Despite extensive simulations and experiments, a unifying physical explanation has remained…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…
We propose a new strategy for robust high-quality self-assembly of non-trivial periodic structures out of patchy particles, and investigate it with Brownian Dynamics (BD) simulations. Its first element is the use of specific patch-patch and…
We directly observed molecular-thick aqueous salt-solution pancakes on a hydrophobic graphite surface under ambient conditions employing atomic force microscopy. This observation indicates the unexpected molecular-scale hydrophilicity of…
Cubic energy materials such as thermoelectrics or hybrid perovskite materials are often understood to be highly disordered. In GeTe and related IV-VI compounds, this is thought to provide the low thermal conductivities needed for…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
Superhydrophobic materials are often inspired by nature, whereas metamaterials are engineered to have properties not usually found in naturally occurring materials. In both cases, the key that unlocks their unique properties is structure.…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
Results of a series of molecular dynamics simulations of cubic siliceous zeolites suggest that pressure-induced softening -- the phenomenon in which a material becomes progressively more compressible under pressure -- is likely to be a…
Carbon nanostructures, such as nanotubes and graphene nanoribbons, exhibit unique electronic and optical properties that make them very promising candidates for terahertz components. However, carbon nanotube and nanoribbon monolithic…
We carried out fully atomistic reactive molecular dynamics simulations to study the mechanical behavior of six newly proposed hybrid schwarzite-based structures (interlocked petal-schwarzites). Schwarzites are carbon crystalline…
Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond…
Designer 2D materials where the constituent layers are not aligned may result in band structures with dispersionless, "flat" bands. Twisted bilayer graphene has been found to show correlated phases as well as superconductivity related to…
Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…