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We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results show that, in the p ...
Reactions of metalated nucleophiles M(I)Y [Y = OR, SR, NR2, PR2, AsR2, CR3, Si(SiMe3)3, R = organyl, H] with bis(2,2,6,6-tetramethylpiperidino)aluminum halides [tmp2AlX, (X = Cl, Br, I)] offer facile access to a variety of bis(amino)alanes of the type tmp2 ...
We introduce two new low temperature bonding technologies for the assembly of microstructured glass substrates for the realisation of microchannels for miniaturised chemical analysis applications. A first method consists of a proper cleaning of the two gla ...
For the low-spin t2g6 Ru(OH2)62+ (ΔV⧧ = −0.4 cm3 mol-1) and Rh(OH2)63+ (ΔV⧧ = −4.2 cm3 mol-1) hexaaquaions, the respective Id and Ia water exchange mechanisms had been assigned, mainly on the basis of activation volumes ΔV⧧ and entering ligands effects for ...
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via (a) the local-density approximation (LDA) and (b) the generalized-gradient approximation (GGA) of Perdew and Wang (GGA-PW) for exchange and co ...
We introduce a new low temperature bonding technology to assemble two microstructured glass substrates for the realization of microchannels for miniaturized chemical analysis applications. To realize the microchannels, we introduce, besides the well-known ...
Relative state-to-state cross sections for inelastic collisions between NO X (2) Pi(1/2) (upsilon = 20, J = 0.5, e or f) and He have been determined in a crossed molecular beam setup at a collision energy of 195 cm(-1). Efficient initial state preparation ...
EXAFS spectroscopy experiments have been carried out on quartz-like alpha-GaAsO4 and alpha-AlAsO4 at high pressure and room temperature. It has been shown that these materials exhibit two structural phase transitions; the first transition to a high pressur ...
A first-principles investigation of Si 2p core-level shifts at the Si(001)-SiO2 interface is presented. We introduce several relaxed interface models obtained by attaching different crystalline forms of SiO2 to Si(001). These model structures contain the m ...
A detailed study of the nucleation and growth of Cu on Ni(100) as a function of substrate temperature and deposition rate by variable temperature STM is reported. By the quantitative analysis of the saturation island density as a function of temperature an ...