Related papers: All-nitrogen cages and molecular crystals: Topolog…
The discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ under high pressure has sparked a surge of research into Ruddlesden-Popper (RP) nickelates. Currently, stabilizing the bilayer RP phases with smaller $A$-site ions…
We derive a variational principle for the dynamical stability of a cluster as a gas sphere in a box. Newtonian clusters are always dynamically stable and, for relativistic clusters, the relation between dynamical and thermodynamical…
We propose and study theoretically a novel family of cage molecules, the porous carbon nitride fullerenes (PCNFs), which can be considered the zero-dimensional counterparts of the two-dimensional porous graphitic carbon nitrides, in…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
We have studied conductance characteristics of mechanically fabricated Ni nanoconstrictions under controlling electrochemical potential and pH of the electrolyte. Conductance histogram showed clear feature peaked at 1-1.5 $G_{0}$…
We constrast the dynamics in model unentangled polymer melts of chains of three different stiffnesses: flexible, intermediate, and rodlike. Flexible and rodlike chains, which readily solidify into close-packed crystals (respectively with…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
We study discrete solitons (kinks) accessible in state-of-the-art trapped ion experiments, considering zigzag crystals and quasi-3D configurations, both theoretically and experimentally. We first extend the theoretical understanding of…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
High-strength steel is a structural metal crucial for load-bearing components yet is known to be highly susceptible to hydrogen embrittlement (HE). Vanadium (V) and niobium (Nb) containing precipitated carbides introduce strong hydrogen…
Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
Symmetric minima of surface potential energy of a nanocatalyst act as nucleation sites for chirally selective initial growth of single walled carbon tubes at low temperatures. The nucleation sites are sites of maximum coordination number of…
We perform ab initio calculations that indicate that the relative stability of antiphase boundaries (APB) with armchair and zigzag chiralities in monolayer boron nitride (BN) is determined by the chemical potentials of the boron and…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…