相关论文: The structure of 1,3-butadiene clusters
We employ density functional theory (DFT) to investigate the adsorption and dehydrogenation of methane on the BNG-Ir13 cluster at both low and high oxygen coverage. The DFT calculations show that the low-oxygen-coverage BNG-Ir13 cluster…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The framework of nuclear energy density functionals is applied to a study of the formation and evolution of cluster states in nuclei. The relativistic functional DD-ME2 is used in triaxial and reflection-asymmetric relativistic…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
Since the discovery of molecular resonances in $^{12}$C+$^{12}$C in the early sixties a great deal of research work has been undertaken to study alpha-clustering. Our knowledge on physics of nuclear molecules has increased considerably and…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to be modified by a alteration of their chemical composition. The possibility to tune their magnetic properties provides an interesting playground…
A systematic analysis of defect textures in facetted nanoparticles with polygonal configurations embedded in a nematic matrix is performed using the Landau-de Gennes model, homeotropic strong anchoring in a square domain with uniform…
The mixed spin-1 and spin-1/2 Heisenberg octahedral chain with regularly alternating monomeric spin-1 sites and square-plaquette spin-1/2 sites is investigated using variational technique, localized-magnon approach, exact diagonalization…
Cluster structure of 16O,18O and 20O is investigated by the antisymmettrized molecular dynamics (AMD) plus generator coordinate method (GCM). We have found the K^{\pi}=0$_2^+$ and 0$_1^-$ rotational bands of 18O that have the prominent…
The study of inelastic scattering and multi-nucleon transfer reactions was performed by bombarding a $^{9}$Be target with a $^3$He beam at an incident energy of 30 MeV. Angular distributions for $^9$Be($^3$He,$^3$He)$^{9}$Be,…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…
Spectroscopic properties of low-lying states and cluster structures in $^{12}$C are analyzed in a "beyond mean-field framework" based on global energy density functionals (EDFs). To build symmetry-conserving collective states,…
Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…
We investigated cluster and toroidal aspects of isoscalar dipole excitations in $^{12}$C based on the shifted basis antisymmetrized molecular dynamics combined with the generator coordinate method, which can describes 1p-1h excitations and…
We present a density-functional (DF) study of structures of Si cage clusters that encapsulate metal atoms. As a prototypical example, the case of WSi$_{n}$ clusters is shown. To obtain the low-energy clusters in efficient and unbiased ways,…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…