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

The possibility that the apparent room temperature ferromagnetism, often measured in Co-doped ZnO, is due to uncompensated spins at the surface of wurtzite CoO nanoclusters is investigated by means of a combination of density functional…

We present results of a combined density functional and many-body calculations for the electronic and magnetic properties of the defect-free digital ferromagnetic heterostructures obtained by doping GaAs with Cr and Mn. While local density…

We have studied the structure and dipole charge density response of nanorings as a function of the magnetic field using local-spin density functional theory. Two small rings consisting of 12 and 22 electrons confined by a positively charged…

Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…

In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…

Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to…

Disorder among surface spins largely dominates the magnetic response of ultrafine magnetic particle systems. In this work, we examine time-dependent magnetization in high-quality, monodisperse hollow maghemite nanoparticles with a 14.8…

The magnetization curves of densely packed single domain magnetic nanoparticles (MNP) are investigated by Monte Carlo simulations in the framework of an effective one spin model. The particles whose size polydispersity is taken into account…

The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…

Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…

In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…

High resolution photoelectron spectra of cold mass selected Cu_n-, Ag_n- and Au_n- with n =53-58 have been measured at a photon energy of 6.42 eV. The observed electron density of states is not the expected simple electron shell structure,…

The growth of Fe nanoclusters on the Ge(001) surface has been studied using lowtemperature scanning tunnelling microscopy (STM) and density functional theory (DFT) calculations. STM results indicate that Fe nucleates on the Ge(001) surface,…

Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…

In this paper, we presented metal abundance properties of 144 M81 globular clusters. These globulars consist of the largest globular cluster sample in M81 till now. Our main results are: the distribution of metallicities are bimodal, with…

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…

The magnetization process of the $S=1/2$ distorted diamond spin chain with ferromagnetic interactions is investigated using the numerical diagonalization of finite-size clusters. The level spectroscopy analysis applied for the model with…

Magnetic properties of two and three-dimensional clusters of quantum dots are studied with exact diagonalization of a generalized Hubbard model. We study the weak coupling limit, where the electrons interact only within a quantum dot and…

We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…