相关论文: Novel structures of Co-Cu bimetallic clusters and …

The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding $spd$ model Hamiltonian in the unrestricted Hartree-Hock…

From magnetic deflection experiments on isolated Co doped Nb clusters we made the interesting observation of some clusters being magnetic, while others appear to be non-magnetic. There are in principle two explanations for this behavior.…

We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…

Clusters containing a single magnetic impurity were investigated by scanning tunneling microscopy, spectroscopy, and ab initio electronic structure calculations. The Kondo temperature of a Co atom embedded in Cu clusters on Cu(111) exhibits…

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 magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…

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 the results of the density functional theory study of Co_n Mo_m nanoclusters with n+m=x and 2<=x<=6 atoms on the all-electron level using the generalized gradient approximation. The discussion of the properties of the pure cobalt…

We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3…

The focus of our work is on the production of highly magnetic materials out of Cu clusters. We have studied the relative effects of N-capping as well as N mono-doping on the structural stability and electronic properties of the small Cu…

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…

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…

Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…

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…

Noncollinear magnetic states in clusters are studied by using the single-band Hubbard Hamiltonian. The unrestricted Hartree-Fock (UHF) approximation is considered without imposing any symmetry constraints neither to the size or orientation…

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…

In this present work, we report a structural and magnetic study of mixed Co58Pt42 clusters. MgO, Nb and Si matrix can be used to embed clusters, avoiding any magnetic interactions between particles. Transmission Electron Microscopy (TEM)…

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…

The structures and magnetic properties of the Co-Zr-B alloys near the Co5Zr composition were studied using adaptive genetic algorithm and first-principles calculations to guide further experimental effort on optimizing their magnetic…

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…