相关论文: Structure and Bonding in Small Neutral Alkali-Hali…

Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron…

The low-lying n(=3,4,5)d $^2D_{5/2}$ states alkaline earth ions are of vital importance in a number of different physical applications. The hyperfine structure constants of these states are characterized by unusually strong electron…

We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…

Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…

The initial-state geometry in relativistic heavy-ion collisions provides a novel probe to nuclear cluster structure. For $^{20}$Ne, a novel approach is proposed to distinguish between the cluster configurations (5$\alpha$ versus $\alpha +…

Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different structures of As2Xn- and Sb2Xn- (X=S,Se) with proper hydrogen…

We have systematically studied the mechanical stability of all noble metal carbides with the rock-salt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC,…

The average number of constraints per particle $< C_{total} >$ in mechanically stable systems of Platonic solids (except cubes) approaches the isostatic limit at the jamming point ($< C_{total} > \rightarrow 12$), though average number of…

We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…

In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…

The stable clustering hypothesis is a key analytical anchor on the nonlinear dynamics of gravitational clustering in cosmology. It states that on sufficiently small scales the mean pair velocity approaches zero, or equivalently, that the…

Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…

This study investigates the influence of $\alpha$-cluster structures in relativistic light nuclear collisions. Using a cluster framework, I extract the characteristics of the nucleonic configurations of $^{16}$O and $^{20}$Ne as predicted…

Being able to predict and tune the colloidal stability of nanoparticles is essential for a wide range of applications, yet our ability to do so is currently poor due to a lack of understanding of how they interact with one another. Here, we…

In this study, the crystal structure and magnetic properties of La$_{2-x} A'_{x}$Ni$_{7}$ compounds with magnetic rare earth elements ($A$' = Sm, Gd) have been investigated combining X-ray powder diffraction and magnetic measurements. These…

Here we investigate ground and metastable negative ion formation in low-energy electron collisions with the actinide atoms Th, Pa, U, Np and Pu through the elastic total cross sections (TCSs) calculations. For these atoms, the presence of…

Ab initio calculations including relativistic effects employing the Breit-Pauli R-matrix (BPRM) method are reported for fine structure energy levels and oscillator strengths upto n = 10 and 0.leq. l .leq.9 for 15 Li-like ions: C IV, N V, O…

We study the quasiparticle band structure of isolated, infinite HF and HCl bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic…

An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…