Theoretical Investigations on the Nanowires Assembled by the V1@Si12 Clusters

Abstract

Based on the idea of “bottom-up” method, a series of one dimensional (1D) nanowires (NWs) assembled by V1@Si12 clusters were designed, and their structures, stabilities, magnetic and electronic properties were examined by means of density functional theory computations. We found that the 1D V1@Si12 NW connected through two inter-cluster Si–Si bonds along the radial direction of the Si12 drum exhibits good stabilities, antiferromagnetism and tunable electronic behavior under external strains; however, the NWs built along the axial direction of the Si12 drum do not have the dynamical stability as indicated by the imaginary frequencies in the calculated phonon spectrum. The radial assembly pattern could also be applicable to other Si-based building blocks, such as Ti1@Si12 and V3@Si12. Our theoretical investigations provide a new assembling way for 1D NWs with diverse magnetic and electronic properties.