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

Electron pairing and ferromagnetism in various cluster geometries are studied with emphasis on tetrahedron and square pyramid under variation of interaction strength, electron doping and temperature. These exact calculations of charge and…

The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition, but also to their structural configuration and mutual interactions. As a result, the assemblies often…

We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…

We report on the crystallographic structure of penta-twinned gold nanoparticles. Although gold typically exhibits a face-centered cubic (fcc) lattice, other phases have been reported in some nanoscale systems. We show that the…

The generation in artificial composites of a magnetic response to light comparable in magnitude with the natural electric response, may offer an invaluable control parameter for a fine steering of light at the nanoscale. In many…

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V$_{n}$ clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider different…

We examine the magnetic response of free clusters considering the spin direction and the cluster orientation as the only active degrees of freedom. The average magnetization in small fields approaches the Langevin value for paramagnets,…

Electronic structures of 13-atom Rh clusters with three possible high-symmetry geometries are studied using the discrete-variational local-spin-density-functional method. The ground state is found to be the icosahedral structure, and a…

We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…

This work explores the enhancement of ionization clusters around a gold nanoparticle (NP), indicative of the induction of DNA lesions, a potential trigger for cell-death. Monte Carlo track structure simulations were performed to determine…

In order to clarify the mechanism of spin polarization in potassium-loaded zeolite A, we perform {\em ab initio} density-functional calculations. We find that (i) the system comprising only non-magnetic elements (Al, Si, O and K) can indeed…

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…

The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\pi$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density…

Using a microscopic finite-cluster tight-binding model, we investigate the trend of the magnetic anisotropy energy as a function of the cluster size for an individual Mn impurity positioned in the vicinity of the (110) GaAs surface,We…

In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…

Bulk gold is a good metal, i.e., conductor of electricity and heat, due to its delocalized electron density that can respond to extremely small external perturbations such as electric field or temperature gradient. In energy space, the…

Ferromagnetism in diluted magnets in the compensated regime p << x is shown to be suppressed by the formation of impurity spin clusters. The majority bulk spin couplings are shown to be considerably weakened by the preferential accumulation…

We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…

We revisit the problem of the spontaneous magnetization of an {\em sp} impurity atom in a simple metal host. The main features of interest are: (i) Formation of the spherical spin density/charge density wave around the impurity; (ii)…

It was previously believed that the Bloch electronic states of non-magnetic materials with inversion symmetry cannot have finite spin polarizations. However, since the seminal work by Zhang et al. [Nat. Phys. 10, 387-393 (2014)] on local…