Vibrational properties of noble gas endohedral fullerenes

Fanica Cimpoesu, Seitaro Ito, Hidekazu Shimotani, Hidenori Takagi, Nita Dragoe

研究成果: Article査読

16 被引用数 (Scopus)

抄録

Analysis of IR and Raman spectra of Ar@C60 and Kr@C60 shows that the incorporation of noble gas atoms causes a blue shift of low energy vibrations, which have radial character, and a red shift of higher energy ones which have a tangential character movement. The mechanism of these phenomena is explained on the basis of ab initio numerical experiments with DFT and MP2 procedures. Methodological discussions are advanced, altogether with a scheme for the estimation of the van der Waals interaction between fullerene and noble gas, based on the frequency shifts.

本文言語English
ページ(範囲)9609-9615
ページ数7
ジャーナルPhysical Chemistry Chemical Physics
13
20
DOI
出版ステータスPublished - 2011 5 28
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「Vibrational properties of noble gas endohedral fullerenes」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