TY - JOUR

T1 - Design of a heterostructure peapod using magic silicon clusters

AU - Sun, Q.

AU - Wang, Q.

AU - Kawazoe, Y.

AU - Jena, P.

PY - 2002

Y1 - 2002

N2 - 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 (formula presented) 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 (formula presented) 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 (formula presented) encapsulation, thus enabling the nanoheteropeapod to have important applications in nanodevices.

AB - 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 (formula presented) 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 (formula presented) 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 (formula presented) encapsulation, thus enabling the nanoheteropeapod to have important applications in nanodevices.

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U2 - 10.1103/PhysRevB.66.245425

DO - 10.1103/PhysRevB.66.245425

M3 - Article

AN - SCOPUS:85038910653

SN - 1098-0121

VL - 66

SP - 1

EP - 6

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 24

ER -