相关论文: Ordered bicontinuous double-diamond morphology in …
The structure of amorphous materials has been debated since the 1930's as a binary question: amorphous materials are either Zachariasen continuous random networks (Z-CRNs) or Z-CRNs containing crystallites. It was recently demonstrated,…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
The crystal structure of layered metal IrTe2 is determined using single-crystal x-ray diffraction. At T=220 K, it exhibits Ir and Te dimers forming a valence-bond crystal. Electronic structure calculations reveal an intriguing…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
A linear copolymer made of two reciprocally attracting N-monomer blocks collapses to a compact phase through a novel transition, whose exponents are determined with extensive MC simulations in two and three dimensions. In the former case,…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Hetero-epitaxial growth on a strain-relief vicinal patterned substrate has revealed unprecedented 2D long range ordered growth of uniform cobalt nanostructures. The morphology of a Co sub-monolayer deposit on a Au(111) reconstructed vicinal…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Considering the effects of charge screening, we propose a new numerical recipe within the framework of Thomas-Fermi approximation, where the properties of nuclear matter throughout a vast density range can be obtained self-consistently.…
Structure of cold nuclear matter at subnuclear densities for the proton fraction $x=0.5$, 0.3 and 0.1 is investigated by quantum molecular dynamics (QMD) simulations. We demonstrate that the phases with slablike and rodlike nuclei, etc. can…
The generalization of the Nelson-Halperin-Young theory of 2D melting to the dynamical 2+1D quantum case is presented. The bosonic quantum crystal dualizes in superfluids or superconductors exhibiting nematic liquid crystalline orders,…
The electromagnetic structure of the baryons is modified in the nuclear medium. The modifications can be inferred from the comparison between the electromagnetic form factors in medium with the respective form factor in vacuum. Of…
Nanodiamonds have a wide range of applications including catalysis, sensing, tribology and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new dataset ND5k, consisting of 5,089 diamondoid and nanodiamond…
Nitrogen is frequently included in chemical vapour deposition feed gases to accelerate diamond growth. While there is no consensus for an atomistic mechanism of this effect, existing studies have largely focused on the role of sub-surface…
Block copolymers often create droplets when placed on a substrate. Such nanostructured droplets can be arranged into regular microstructured arrays, thereby forming hierarchically organized materials that can be used in microelectronics,…
Multi-donor architecture in silicon offers a promising direction towards scalable solid-state qubits and quantum technologies operating at practical conditions. However, the overlap of multiple donor wave-functions develops a complex…
We study inhomogeneous chiral phases in nuclear matter using a hadronic model with the parity doublet structure. With an extended ansatz for the dual chiral density wave off the chiral limit, we numerically determine the phase structure. A…
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
The phase behavior of polydisperse ABA triblock copolymers is studied using dissipative particle dynamics simulations, focusing on the emergence and property of bicontinuous structures. Bicontinuous structures are characterized by two…