Related papers: Polarization and Covalency in Alkali-Tetralide Clu…
In this paper we report the structure of the Li4Ge4 cluster as a function of charge transfer and polarizability. We find that for small charge transfer (Q < 0.5) this cluster has the expected cubic structure: a Ge4 tetrahedron with a Li ion…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
We discuss an algebraic treatment of four-body clusters which includes both continuous and discrete symmetries. In particular, tetrahedral configurations with T(d) symmetry are analyzed with respect to the energy spectrum, transition form…
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…
We study $\alpha$-cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective inter-nucleon force including finite-range…
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…
We present a comprehensive review of the structural chemistry of hybrid lead halides of stoichiometry APbX4, A2PbX4 or AAPbX4, where A and A are organic ammonium cations and X = Cl, Br or I. These compounds may be considered as layered…
The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in…
Structure and chemical features of layered compounds BaM2Ge4Ch6 (M = Rh, Ir; Ch = S, Se) synthesized under high-pressure and high-temperature method are systematically studied. These compounds crystallize in an orthorhombic phase with space…
The alkaline-earth orthovanadate Sr$_3$V$_2$O$_8$ with the palmierite structure is reported to host a dielectric anomaly as well as a structural phase transition above the room temperature. With V$^{5+}$ ions and tetrahedral oxygen…
We have investigated structures of the ground and excited states of $^{16}\textrm{O}$ with the method of variation after spin-parity projection in the antisymmetrized molecular dynamics model combined with the generator coordinate method of…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
The local order around alkali (Li$^+$ and Na$^+$) and alkaline-eath (Be$^+$, Mg$^+$ and Ca$^+$) ions in $^4$He clusters has been studied using ground-state path integral Monte Carlo calculations. We apply a criterion based on multipole…
We investigate the linear and nonlinear electric polarizabilities of small Al4M4 (M=Li, Na and K) clusters. Quantum chemical calculations reveal that these compounds exhibit an exceptionally high magnitude of linear and nonlinear optical…
We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…
We report on the formation of colloidal complexes resulting from the electrostatic self-assembly of polyelectrolyte-neutral block copolymers and oppositely charged surfactants. The copolymers investigated are asymmetric and characterized by…
We investigated cluster correlation and nuclear voricity in low-lying $1^-$ states of $^{24}$Mg within antisymmetrized molecular dynamics framework. We found that the toroidal and compressional dipole modes separately appear as the $K=1$…
Multipolar order in bulk crystalline solids is characterized by multipole densities -- denoted as polarizations in this work -- that cannot be cleanly defined using the concepts of classical electromagnetism. Here we use group theory to…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…
Electric polarization typically originates from non-centrosymmetric charge distributions in compounds. In elemental crystalline materials, chemical bonds between atoms of the same element favor symmetrically distributed electron charges and…