First-principles study of La-B36N36 cage

Q. Wang, Q. Sun, T. Oku, Y. Kawazoe

研究成果: Article査読

15 被引用数 (Scopus)

抄録

Based on the experimental studies of La-B36N36 cluster (Takeo Oku et al., Diamond Rel. Mater. 11 (2002) 940), first principles calculations using the projector-augmented wave method are performed on La-B36N36 cluster. The structure is fully optimized. It is found that the encapsulation of a La atom inside the B36N 36 cage is energetically favorable, although the interaction between the La atom and the cage is weak. In order to optimize the interactions with the cage, the La atom is shifted off the cage center. The HOMO-LUMO gap is much reduced by doping, and the complex cage carries a magnetic moment of 1.0μB.

本文言語English
ページ(範囲)105-109
ページ数5
ジャーナルPhysica B: Condensed Matter
339
2-3
DOI
出版ステータスPublished - 2003 12 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

フィンガープリント 「First-principles study of La-B<sub>36</sub>N<sub>36</sub> cage」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル