相关论文: Identifying structural patterns in `disordered' me…

We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…

Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…

Structures of excited states in $^{14}$C are investigated with a method of $\beta$-$\gamma$ constraint antisymmetrized molecular dynamics in combination with the generator coordinate method. Various excited states with the developed…

Similarities between models of fragmenting nuclei and disordered systems in condensed matter suggest corresponding methods. Several theoretical models of fragmentation investigated in this fashion show marked differences, indicating…

We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…

The geometric arrangement of interacting (magnetic) dipoles is a question of fundamental importance in physics, chemistry and engineering. Motivated by recent progress concerning the self-assembly of magnetic structures, the equilibrium…

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…

The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…

The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a…

Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…

The orbital M1 collective mode predicted for deformed clusters in a schematic model is studied in a self-consistent random-phase-approximation approach which fully exploits the shell structure of the clusters. The microscopic mechanism of…

Magnetic clusters, i.e., assemblies of a finite number (between two or three and several hundred) of interacting spin centers which are magnetically decoupled from their environment, can be found in many materials ranging from inorganic…

A simple pair potential, which equilibrium pair separation can be varied under a fixed interaction range, has been proposed. The new potential can make both face-centered-cubic(fcc) and body-centered-cubic(bcc) structure stable by simply…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…

In this paper, we recall various features of non equilibrium granular systems. Clusters with specific properties are found depending on the packing density, going from loose (a granular gas) to sintered (though brittle) polycrystalline…

Potential energies, moments of inertia, quadrupole and octupole moments of dinuclear systems are compared with the corresponding quantities of strongly deformed nuclei. As dinuclear system we denote two touching nuclei (clusters). It is…

Motivated by the idea of using simple macroscopic examples to illustrate the physics of complex systems, we modify a historic experimental setup in which interacting floating magnets spontaneously self-assemble into ordered clusters. By…