Related papers: Evolution in the structural and bonding properties…
In this work, we report the structural, magnetic and electrical and thermal transport properties of the Heusler-type alloy Ru2NbAl. From the detailed analysis of magnetization data, we infer the presence of superparamagnetically interacting…
Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
A structural study of the smaller Li$^+$He$_n$ clusters with $n\le30$ has been carried out using different theoretical methods. The structures and the energetics of the clusters have been obtained using both classical energy minimization…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
Layered heterostructure materials with two different functional building blocks can teach us about emergent physical properties and phenomena arising from interactions between the layers. We report the intergrowth compounds…
Density functional calculations of the electronic structure are used to elucidate the bonding of Li$_3$AlH$_6$. It is found that this material is best described as ionic, and in particular that the [AlH$_6$]$^{3-}$ units are not reasonably…
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…
The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6 are investigated. Both SVWN and B3LYP exchange-correlation functionals are employed in a two-stage density functional…
Using first-principles density functional theory calculations in combination with the climbing-image nudged elastic band method, we investigated the adsorption, desorption, and diffusion of atomic chlorine and molecular chlorine on the Al…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…
The formation of alpha-clusters in nuclei close to the decay thresholds is discussed. These states can be considered to be boson-condensates, which are formed in a second order phase transition in a mixture of nucleons and alpha-particles.…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
We report the formation of alternating strings and clusters in a binary suspension of repulsive charged colloids with double layers larger than the particle size. Within a binary cell model we include many-body and charge-regulation effects…
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 use N-body simulations to study evolution of galaxy clusters over the redshift interval 0 <= z <= 0.5 in cosmological models with a mixture of cold and hot dark matter (CHDM). Four different techniques are utilized: the cluster-cluster…
The emergence of phase separation is investigated in the framework of a 2D t-J model by means of a variational product ansatz, which covers the infinite lattice by two types of L x L clusters. Clusters of the first type are completely…
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…