Hydrogenated Silicon Fullerenes: Effects of H on the Stability of Metal-Encapsulated Silicon Clusters

Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

Ab initio calculations of H interaction on [Formula presented], [Formula presented] ([Formula presented], Mo, and W), and [Formula presented] fullerene ([Formula presented]) show relatively weak binding of H in agreement with experimental results of H free [Formula presented] and [Formula presented] clusters. Adsorption of H enhances [Formula presented] bonding between the Si atoms, weakens the [Formula presented] cage interactions, and leads to distortions in the cages. [Formula presented] has [Formula presented] magnetic moment in contrast to zero for [Formula presented]. Removal of the [Formula presented] atom leads to stable empty cages of [Formula presented], [Formula presented], and [Formula presented] with large highest occupied–lowest unoccupied molecular orbital gaps of 2.5–3.0 eV, making them attractive for optoelectronic applications.

Original languageEnglish
Number of pages1
JournalPhysical Review Letters
Volume90
Issue number5
DOIs
Publication statusPublished - 2003 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Fingerprint

Dive into the research topics of 'Hydrogenated Silicon Fullerenes: Effects of H on the Stability of Metal-Encapsulated Silicon Clusters'. Together they form a unique fingerprint.

Cite this