表面科学
Online ISSN : 1881-4743
Print ISSN : 0388-5321
ISSN-L : 0388-5321
シリカおよびアルミナ担持の酸化バナジウムおよび酸化ニオブクラスターの構造に関する非経験分子軌道法計算
小林 久芳山口 克田中 庸裕西村 靖雄川上 博史吉田 郷弘
著者情報
ジャーナル フリー

1987 年 8 巻 3 号 p. 186-191

詳細
抄録

Geometrical structures of vanadium oxide and niobium oxide clusters supported on silica and alumina are investigated by means of ab initio molecular orbital method. Optimized geometries are searched using the energy gradient technique. For the clusters supported on silica and alumina, mono-oxo and di-oxo structures are more stable respectively. Stabilization of the di-oxo structure is ascribed to the bond formation between the oxygen and aluminum atoms in the cluster. Bond lengths estimated by the above calculations are 1.56Å (1.77A) and 1.58Å (1.95Å) for V-O double (single) bond on silica and alumina, respectively, and 1.72Å (1.92Å) and 1.73Å (2.11Å) were obtained for Nb-O double (single) bond. Calculated values are compared with available data from EXAFS measurements, and good agreement, as a whole, is given for the systems examined here.

著者関連情報
© 社団法人 日本表面科学会
前の記事 次の記事
feedback
Top