Frontispiece: Covalency in Actinide Compounds

A sodium-containing quasicrystal: using gold to enhance sodium's covalency in intermetallic compounds.

Quasicrystals (QCs) exhibit crystallographically forbidden rotational symmetries and aperiodic long-range positional order. Three-dimensional quasicrystals, that is, icosahedral quasicrystals (i-QCs) belong to one of three commonly accepted subtypes: 1) Bergman; 2) Mackay; and 3) Tsai types, which are differentiated by their atom clusters that are also essential structural components of corresp...

Covalency of hydrogen bonds in solids revisited.

The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator gives new, complementary evidence of covalent hydrogen···acceptor interactions in the molecular solid state.

Polarization and Covalency in Alkali – Tetralide Clusters

In this paper we discuss the structure of A 4 M 4 alkali(= A)–tetralide (= M) (= group 14) clusters. Without polarization these polyions consist of a central tetralide tetrahedron with each face capped by an alkali ion. We show that ionic polarization can lead to quite different cluster structures by breaking up of the tetralide tetrahedron into pairs M 2 , and it can even destroy covalent bond...

Minor Actinide Transmutation

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.