Prediction of electronic properties of carbon-based nanostructures

Abstract

We present first-principles total-energy calculations that allow us to predict two new properties of carbon-based nanostructures. First, it is shown that carbon nanotubes (CNTs) encapsulating C 60, now commonly called carbon peapods, are one-dimensional conductors with different types of carriers. Second, CNTs and carbon nanoflakes with zigzag edges are predicted to have ferromagnetic ordering. It is also shown that hetero-nanotubes and hetero-sheets consisting of boron and nitrogen in addition to C are also nano-scale ferromagnets.