Adhesion and friction between metallic materials are of importance to many dynamic mechanical systems, particularly to those at nanoor micro-scales. Under light loads, friction is mainly dependent on the adhesion between two surfaces in contact, to which valence electrons have the predominant contribution. However, the correlation between the electronic behavior and adhesion as well as friction...

Benzodithioloimines are reacted with arynes or alkynes substituted with electron-withdrawing groups to afford the corresponding thianthrene or benzo[b][1,4]dithiine derivatives. The transformation takes place under mild reaction conditions without any transition metal. Furthermore, the reaction mode could be expanded to 2-thiocyanatopyrroles yielding pyrrolothiazoles.

A series of phenylphosphonates, Zn(1-x)Mn(x)(O(3)PC(6)H(5)) x H(2)O, where x = 0, 0.005, 0.25, 0.5, 0.75 and 1.0, has been prepared and their photoluminescence responses studied. The presence of Mn in the sample results in a red emission, whilst when x = 0 the emission is green. Levels of Mn <1 mol% result in an orange emission. Ag(6)(m-O(3)PC(6)H(4)CO(2))(2) has been prepared by hydrothermal r...

Monolayers of transition metal dichalcogenides can exist in several structural polymorphs, including 2H, 1T and 1T'. The low-symmetry 1T' phase has three orientation variants, resulting from the three equivalent directions of Peierls distortion in the parental 1T phase. Using first-principles calculations, we predict that mechanical strain can switch the relative thermodynamic stability between...

The previously reported concept of using mixtures of monodentate ligands in a combinatorial manner in order to influence enantio- or regioselectivity of transition metal catalyzed processes has been extended to include diastereoselectivity. Accordingly, 1,2- and 1,3-asymmetric induction in the Rh-catalyzed hydrogenation of a chiral allylic alcohol and a chiral homo-allylic alcohol has been stud...

We have carried out a theoretical study on the structure-function relationship for the selective oxidation of lower alkanes (C1-C4). The H abstraction mechanism has been examined over the model catalysts of high-valence d0 transition metal oxides in the tetrahedral coordination. The intrinsic connections among the H abstraction barrier, the strengths of the O-H and the M-O bonds, the ability of...

Oxidizing the trimer V(3)(μ(3)-O)(O(2))(μ(2)-O(2)P(Bn)(2))(6)(H(2)O) in the presence of excess (t)BuOOH results in V(4)(μ(3)-O)(4)(μ(2)-O(2)P(Bn)(2))(4)(O(4)) and heating W(CO)(6) and bis(benzyl)phosphinic acid in 1:1 EtOH/THF at 120 °C produces W(4)(μ(3)-O)(4)(μ(2)-O(2)P(Bn)(2))(4)(O(4)).

We demonstrate control over heat flow in an N -terminal molecular junction. Using simple model Hamiltonians we show that the heat current through two terminals can be tuned by the temperature and coupling parameters of external gating reservoirs. We discuss two models: A fully harmonic system and a model incorporating anharmonic interactions. For both models the control reservoirs induce therma...

Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many-body electronic structures of several Mott insulating oxides including undoped high T(c) materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets, ...

Organic molecules and polymers with extended π-conjugation are appealing as advanced electronic materials, and have already found practical applications in thin-film transistors, light emitting diodes, and chemical sensors. Transition metal (TM)-catalyzed cross-coupling methodologies have evolved over the past four decades into one of the most powerful and versatile methods for C-C bond formati...