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

The ground-state electronic, structural, and magnetic properties of small silver clusters, Ag$_n$ (2$\le$n$\le$22), have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory. The…

We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum and gold, using Density Functional Theory. Our results highlight the absolute need to…

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…

Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…

The last two decades have witnessed various experiments reporting very unusual magnetic properties of ensembles of gold nanoparticles surrounded by organic ligands, including ferromagnetic, paramagnetic, or (large) diamagnetic responses.…

We investigate the effect of low-coordinated surface atoms on the defect-induced magnetism in MgO nanocrystallites using hybrid density functional theory calculations. It has been demonstrated that when Mg vacancies are introduced at the…

We propose a kinetic theory of transport in metals embedded with ferromagnetic nanoclusters, describing the dependence of the form of magnetoresistance on anisotropy characteristics of the ensemble of clusters and the influence of the…

We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…

Nanostructures based on platinum, such as small clusters or STM-tips, often exhibit an atomistic structure that relies upon one or very few strongly under-coordinated platinum atoms. Here, we analyze a paradigmatic example, an apex atom on…

We numerically study the magnetization of small metallic clusters. The magnetic susceptibility is enhanced for lower electronic densities due to the stronger influence of electron-electron interactions. The magnetic susceptibility…

Within a rather general tight-binding framework, we studied the magnetic properties of Ni$_{n}$ clusters with $n=9$ through 60. In addition to usual hopping, exchange, and spin-orbit coupling terms, our Hamiltonian also included orbital…

The atomic orbital basis and atomic pseudopotential for electron-ion interaction in framework of density function theory used to calculate C70H84 spin polarized diamond cluster with neutral vacancy. The band gap has been found to be 1.70…

We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…

We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…

Inspired by recent experiments on fully spin polarized Na clusters, we perform a systematic survey of neutral Na clusters at all conceivable spin polarizations. We study the impact of spin state on ionic configuration, on global shape, and…

We report an unusual evolution of structure and magnetism in stoichiometric MnO clusters based on an extensive and unbiased search through the potential energy surface within density functional theory. The smaller clusters, containing up to…

Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…

The magnetic susceptibility of an ensemble of clean metallic nanoparticles is shown to change from paramagnetic to diamagnetic one with the onset of spin-orbit interaction. The effect is quantified on the basis of symmetry analysis with the…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…