Structural Channels as Natural Tracks in Crystal Academic Article uri icon


  • It has been shown that filling the parallel structural channels in crystals with metal ions may lead in some cases to the creation of new electronic materials with metallic nanowires in a solid matrix. It is expected that such material should exhibit effects similar to the earlier developed "TEMPOS" structures (which are electronic devices that consist of metal nanoparticle-filled etched tracks in oxide layers on Si substrates) however, greatly reduced in scale. These structures are, therefore, considered as useful additions to nano-electronics. Density Functional Theory (DFT) is applied to demonstrate that Li nanowires can be incorporated into structural channels of Ni12P5 crystal under thermodynamic conditions of crystal growth. Ab initio calculations of electronic states in the system Ni12P5 + Li have been carried out.

publication date

  • January 1, 2012