相关论文: Chemically reversible isomerization of inorganic c…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
Adsorption on a boundary line confining a monolayer of particles self-assembling into clusters is studied by MC simulations. We focus on a system of particles interacting via competing interaction potential in which effectively short-range…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
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…
Coupled colloidal quantum dot molecules composed of two fused CdSe/CdS core/shell sphere monomers were recently presented. Upon fusion, the potential energy landscape is changing into two quantum dots separated by a pre-tuned potential…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
We study the phase diagram of a two-dimensional assembly of bosons interacting via a soft core repulsive pair potential of varying strength, and compare it to that of the equivalent system in which particles are regarded as distinguishable.…
We study the low-temperature behavior of a simple cluster-crystal forming system through simulation. The phase behavior is found to be hybrid between the Gaussian core and penetrable sphere models. The system additionally exhibits a series…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
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…
This work explores the morphology and dynamical properties of cores within rich superclusters, highlighting their role as transitional structures in the large-scale structure of the Universe. Using projected and radial velocity…
Elastic moduli and dislocation core energy of the triangular solid of hard disks of diameter $\sigma$ are obtained in the limit of vanishing dislocation- antidislocation pair density, from Monte Carlo simulations which incorporates a…
Cells and microorganisms employ dynamic shape changes to enable steering and avoidance for efficient spatial exploration and collective organization. In contrast, active colloids, their synthetic counterparts, currently lack similar…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Limited-valency colloidal particles can self-assemble into polymeric structures analogous to molecules. While their structural equilibrium properties have attracted wide attention, insight into their dynamics has proven challenging. Here,…
Molecular emission is a powerful tool for studying the physical and chemical structures of dense cores. The distribution and abundance of different molecules provide information on the chemical composition and physical properties in these…