Title of article :
QUANTUM-CHEMICAL MODELLING OF COMPOSITE NANOMATERIALS: IRON CLUSTERS Fen (n = 6, 15, 19) IN CARBON NANOTUBES
Author/Authors :
Ivanovskii، A.L. نويسنده , , Ivanovskaya، V.V. نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2006
Abstract :
The electronic and magnetic characteristics and the stability of composite nanomaterials Fen@C-NT, which represent ordered unidimensional assemblies of iron clusters Fen (n = 6, 15, and 19) inside carbon nanotubes, were analyzed for the first time by the electron density functional tight binding (DFTB) method.
Keywords :
Carbon nanotubes , electronic , Modelling , magnetic characteristics , nanocomposites , iron clusters
Journal title :
Theoretical and Experimental Chemistry
Journal title :
Theoretical and Experimental Chemistry
