Density functional theoretical study of the structural, electronic and lattice dynamical properties of platinum pernitride

In the framework of density functional theory, the structural, electronic and lattice dynamical properties of platinum pernitride have been investigated using the plane wave pseudopotential within the GGA and LDA functional for treating the effects of exchange correlation implemented in PWSCF and ABINIT packages. The computed lattice constant and bulk modulus agree well with the experiment and other theoretical calculations. Both packages and correlation functional agree well on the lattice constant within the deviation of about 1.6%. The bulk modulus has been quite successfully predicted by LDA. The electronic structure and DOS of platinum pernitride show a narrow gap and confirms semiconducting nature of this compound. The lattice dynamical calculation shows that the platinum nitride in pyrite structure (platinum pernitride) is dynamically stable. The zone center phonon frequencies particularly the Raman active phonons agree well with the experimental Raman data in the case of GGA implemented in PWSCF. The pressure variation of Raman active modes shows a linear variation; however, at higher pressure the variation is fast.     

Synthesis of a GaN Cage Compound with a Hydrazinetetraide Fragment, [N?N]4−, Stabilised by Six Gallium Atoms

Thermolysis of the bicyclic gallium hydrazide [(GaMe₂)₄(NH? NMe)(NH? NHMe)₂] ( 1 ) yielded the unique cage compound [(GaMe)₄(GaMe₂)₄(N₂)(NH? NMe)₄] ( 2 ). Compound 2 contains a remarkable hydrazinetetraide moiety, [N? N]^4?, as the central structural motif which is stabilised by coordination to six gallium atoms.     

Vibrational frequencies and structural determination of cyanogen azide

The vibrational frequencies and corresponding normal mode assignments of cyanogen azide are examined theoretically using the Gaussian03 set of quantum chemistry codes. All normal modes were successfully assigned to one of seven types of motion predicted by a group theoretical analysis (NN stretch, NN stretch, N–C stretch, CN stretch, NNN bend, NN–C bend, and N–CN bend). Theoretical infrared and Raman intensities are reported. The molecular orbitals and bonding of cyanogen azide are examined.