Lattice constants and electron gap energies of nano- and subnano-sized cerium oxides from the experiments and first-principles calculations

S. Tsunekawa, J. T. Wang, Y. Kawazoe

研究成果: Conference article査読

50 被引用数 (Scopus)

抄録

Experiments reveal that the lattice constants of nanocrystallites with the number of CeO2-x formula units N more than 68 expand relative to the bulk CeO2 but are very different depending on the fabrication method. Densities of states are calculated for bulk CeO2 and CeO 1.5, and for (CeO2)13 and (CeO 1.5)13 clusters. Band gap energies of the bulk CeO 2 and CeO1.5 are estimated to be 3.20 and 0.30 eV, respectively. HOMO-LUMO gap energies of the clusters (CeO2) 13 and (CeO1.5)13 are calculated to be almost 0 and 3.05 eV, respectively. Experimental results of the ultraviolet absorption of nanocrystallites with the number of CeO2 and CeO1.5 formula units more than 68 show the blueshifts from the bulk CeO2 and CeO1.5, respectively, due to the quantum confinement effect.

本文言語English
ページ(範囲)1145-1148
ページ数4
ジャーナルJournal of Alloys and Compounds
408-412
DOI
出版ステータスPublished - 2006 2月 9
イベントProceedings of the Rare Earths'04 in Nara, Japan -
継続期間: 2004 11月 72004 11月 12

ASJC Scopus subject areas

  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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