Tunneling through superlattices: the effect of anisotropy and kinematic coupling.

The tunneling of carriers in stratified superlattice systems is analyzed in terms of the constituent effective mass tensor. The focus is on the effects on the tunneling which are caused by the side regions of an intervening barrier. Depending on the covalency and work function in the constituent layers of a superlattice, it is concluded that the kinematics in the regions on either side determined by the effective carrier mass and its interference with the band offset at heterojunctions leads to either a constructive or a destructive effect on the tunneling current.

Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites.

We present a theoretical study of the formation of the first intermediate, dimethyl ether, in the methanol to gasoline conversion within the framework of an ab initio molecular dynamics approach. The study is performed under conditions that closely resemble the reaction conditions in the zeolite catalyst including the full topology of the framework. The use of the method of thermodynamic integration allows us to extract the free-energy profile along the reaction coordinate.