Design of a heterostructure peapod using magic silicon clusters

Q. Sun, Q. Wang, Y. Kawazoe, P. Jena

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


We show that the fabrication of one-dimensional Si nanostructures with tailored electronic structure and optical properties can be achieved by encapsulating magic metal-doped Si clusters in carbon nanotubes. This cannot only effectively change the properties of the so-called peapod, but also can keep the intrinsic structure of Si clusters growing in one dimension due to its confinement by the nanotube. Using density functional calculations, the minimum tube size is found to be (9,9) for encapsulating magic WSi12 clusters. Due to its nonspherical shape, the interaction of the magic cluster with the tube is orientation dependent. The larger atomic size of Si also forces the cluster-tube and cluster-cluster distances to be larger than those of a C60@C tube, resulting in a weaker interaction with the tube. The experimental optical absorption spectra are well reproduced for empty carbon nanotubes, which can be greatly changed with WSi12 encapsulation, thus enabling the nanoheteropeapod to have important applications in nanodevices.

Original languageEnglish
Article number245425
Pages (from-to)2454251-2454256
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - 2002 Dec 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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