相关论文: A Density Functional Study of Magnetism in Bare Go…

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…

The structure and magnetic properties of Co clusters, comprising from 26 to 2700 atoms, self-organized or not on the graphene/Ir(111) moir\'e, were studied in situ with the help of scanning tunneling microscopy and X-ray magnetic circular…

We report on the origin of ferromagnetic like behaviour observed for 2.4 nm size Pd nanoparticles. Localised magnetic moments on metallic surfaces have been recently shown to induce orbital motion of the itinerant electrons via spin-orbit…

Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic…

Polarizabilities of Ge$_n$ clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory. The polarizabilities of the Ge$_n$ clusters increase rapidly…

Ensembles of gold nanoparticles present a magnetic behavior which is at odds with the weakly diamagnetic response of bulk gold. In particular, an unusual ferromagnetic order has been unveiled by several experiments. Here we investigate if…

We present recent theoretical investigations on the dynamics of metal clusters in contact with an environment, deposited of embedded. This concerns soft deposition as well as irradiation of the deposited/embedded clusters by intense laser…

Theoretical studies on M$_{13}$ (M = Fe, Co, Ni) and M$_{13}$Pt$_n$ (for $n$ = 3, 4, 5, 20) clusters including the spin-orbit coupling are done using density functional theory. The magnetic anisotropy energy (MAE) along with the spin and…

The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB)…

We investigate the properties of globular clusters in a galaxy cluster, using the particle tagging method with a semi-analytical approach in a cosmological context. We assume globular clusters form from dark matter halo mergers and their…

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…

We present a detailed molecular-dynamics study of the melting, freezing, and coalescence of gold nanoclusters within the framework of the embedded-atom method. Concerning melting, we find the process to first affect the surface…

Magnetic properties of Dy_N clusters in a molecular beam generated with a liquid helium cooled nozzle are investigated by Stern-Gerlach experiments. The cluster magnetizations \mu_z are measured as a function of magnetic field (B = 0 -…

The properties of neutral and anionic Pd_N clusters were investigated with spin-density-functional calculations. The ground state structures are three-dimensional for N>3 and they are magnetic with a spin-triplet for 2<=N<=7 and a spin…

Observed metallicities of globular clusters reflect physical conditions in the interstellar medium of their high-redshift host galaxies. Globular cluster systems in most large galaxies display bimodal color and metallicity distributions,…

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…

In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…

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…

We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters Ag$_n$Mo ($n=1$-14), focusing on their structural, electronic, and bonding properties. Global optimization reveals an evolution from planar and…

We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…