Related papers: Block Copolymer Double Diamond Twin
We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site…
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…
Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based…
The link between bicontinuous architectures in biological membranes and triply-periodic minimal surfaces (TPMS) is a well established example of stunning geometric form in nature. The prolamellar body (PLB) in early plant plastid…
We employ molecular dynamics simulations to explore how internal flexibility affects phase transitions in soft-matter systems composed of dimers interacting via a core-softened potential with two characteristic length scales. Monomers are…
Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning…
We studied structures formed by a single $(AB)_k$ multiblock copolymer chain, in which interaction between A-type beads was purely repulsive, and B-type beads tended to aggregate. We studied how attraction between A-type beads and B-type…
Two-dimensional (2D) band crossing semimetals (BCSMs) could be used to build a range of novel nanoscale devices such as superlenses and transistors. We find that symmorphic symmetry can protect a new type of robust 2D BCSMs, unlike the…
Colloidal crystals with a diamond and pyrochlore structure display wide photonic band gaps at low refractive index contrasts. However, these low-coordinated and open structures are notoriously difficult to self-assemble from colloids…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
We present numerical calculations of lamellar phases of di-block copolymers (BCP) confined between two surfaces, where the top surface is flat and the bottom one is corrugated. The corrugated substrate is assumed to have a single $q$-mode…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
The atomic topology and magnetic microstructure of individual, highly mobile Type I and Type II twin boundaries in 10M Ni-Mn-Ga martensite were investigated by transmission electron microscopy (TEM). The twin boundaries established in a…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…
Although the BCS theory of superconductivity is a well established theory, we have shown that the phenomenology predicted by this model is much richer than previously believed. By releasing the constraint that the attraction band is…
In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…