Related papers: Rich structural polymorphism of monolayer C60 from…
We demonstrate that a highly charged polyelectrolyte confined in a spherical cavity undergoes reversible transformations between amorphous conformations to a four-fold symmetry morphology as a function of dielectric mismatch between the…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We report on the observation of rich variety of crystallographic phase formation in RexMo1-xS2 alloy for x < 0.5. For x < 0.23, no low dimensional super-structural modulation is observed and inter-cation hybridization remains discrete…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known…
Electroactive polymers are smart materials that can be used as actuators, sensors, or energy harvesters. We focus on a pseudo trilayer based on PEDOT, a semiconductor polymer: the central part consists of two interpenetrating polymers and…
We investigate the folding transition of a single diblock copolymer consisting of a semiflexible and a flexible block. We obtain a {\it Saturn-shaped} core-shell conformation in the folded state, in which the flexible block forms a core and…
We present computer simulations of concentrated solutions of unknotted nonconcatenated semiflexible ring polymers. Unlike in their flexible counterparts, shrinking involves a strong energetic penalty, favoring interpenetration and…
Development of power efficient spintronics devices has been the compelling need in the post-CMOS technology era. The effective tunability of spin-orbit-coupling (SOC) in bulk and at the interfaces of hybrid materials stacking is a…
We study the antiferromagnetic phase of the C60-polymer doped with one electron per one C60 by using a tight-binding model with long-range Coulomb interactions. The model is solved by the unrestricted Hartree-Fock approximation, and a phase…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
Unusually large spontaneous and piezoelectric fields in the III-V nitrides have led to the making of an entirely new class of two-dimensional electron gas. Fluctuation from a perfectly periodic binary structure in highly polar semiconductor…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…
Starting from a model of rigid interacting C60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account i) van der Waals…
Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation…
We report the formation of colloidal complexes resulting from the electrostatic co-assembly between anionic surfactants and cationic polyelectrolytes or block copolymers. Combining light and x-ray scattering experiments with cryogenic…
Monolayer semiconductors, given their thickness at the atomic scale, present unique electrostatic environments due to the sharp interfaces between the semiconductor film and surrounding materials. These interfaces significantly impact both…
Shape transformations in driven and damped molecular chains are considered. Closed chains of weakly coupled molecular subunits under the action of spatially homogeneous time-periodic external field are studied. The coupling between the…
Two-dimensional (2D) high-temperature ferromagnetic materials are important for spintronic application. Fortunately, a highly-air-stable PdSe$_2$ monolayer semiconductor has been made through exfoliation from the layered bulk material. It…