The layer resolved magnetic moments and magnetic anisotropy energy of Fe/Co superlattices and multilayers with (001) and (110) orientations obtained from first principles simulations are reported here. The magnetic moment of Fe atoms are found to depend on the geometry, coordination number and proximity to Co atoms, whereas that of Co remain almost constant in the superlattices and multilayers. Mixing of atoms at the interface resulted in enhanced Fe magnetic moment while that of Co is unaffected. The magnetic anisotropy energy in superlattices and multilayers are found to be larger than the corresponding values of bulk counterparts. Calculated easy axis of magnetization is in the plane for all superlattice compositions considered in the study, while that in multilayers, changes with crystalline orientation and thickness of Co layers

Dimethyl- (DMD) and methyl(trifluoromethyl)-dioxiranes were used for oxyfunctionalization of spiro{1',7-cyclopropan-2-(E)-methyl-bicyclo[2.2.1]heptane} (1), tricyclo[3.2.2.0(2,4)]nonane (2), exo-endo-endo- (3) and exo-exo-exo-heptacyclo¬[9.3.1.0(2,10).0(3,8).0(4,6).0(5,9).0(12,14)]pentadecane (4), yielding tertiary alcohols as the main products. The rate constants for oxidation of 1-4 by DMD were measured and the Arrhenius parameters determined. The DFT theory (B3LYP and B3PW91) using restricted and unrestricted methods was employed to study the oxidation reaction of the C–H bond of cage hydrocarbons 1-4, adamantane, and acetone with DMD. The kinetic isotopic effect calculated using unrestricted methods agree with experiment. The reaction mechanism in terms of the concerted oxygen insertion vs the radical part is discussed.
2007, V.5, No.14, 2302 – 2310