Exohedral Bonding Nature of Si Atom on the Ba@Si_<28> Cluster ; Ab Initio Study

この論文にアクセスする

この論文をさがす

著者

抄録

First-principle electronic structure is studied for the Si<SUB>28</SUB> and Ba@Si<SUB>28</SUB> clusters, which are components of the clusters in silicon clathrate II. We obtain the geometrically optimized relaxed cage structures of the clusters and the exohedral binding nature of single Si atom on the Ba@Si<SUB>28</SUB> clusters. The hollow Si<SUB>28</SUB> cluster relaxes into the Si<SUB>24</SUB> like cluster in the clathrate I having four exohedral Si atoms outside the hexagon in the Si<SUB>24</SUB> cluster. The hexagons on the Ba@Si<SUB>28</SUB> cluster are deformed into a chair type with relaxation. The exohedral Si atom is the most stable at the edge center near the top that meets three pentagons. We have found for the first time that the exohedral Si atom forms the three-center covalent bond between the two caged Si atoms.

収録刊行物

  • Materials transactions

    Materials transactions 43(4), 704-707, 2002-04-01

    公益社団法人 日本金属学会

参考文献:  16件中 1-16件 を表示

各種コード

  • NII論文ID(NAID)
    10012322418
  • NII書誌ID(NCID)
    AA1151294X
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    13459678
  • NDL 記事登録ID
    6263211
  • NDL 雑誌分類
    ZP41(科学技術--金属工学・鉱山工学)
  • NDL 請求記号
    Z53-J286
  • データ提供元
    CJP書誌  NDL  J-STAGE 
ページトップへ