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, Yoshiyuki Kawazoe

Research output: Contribution to journalConference article

43 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1145-1148
Number of pages4
JournalJournal of Alloys and Compounds
Volume408-412
DOIs
Publication statusPublished - 2006 Feb 9
EventProceedings of the Rare Earths'04 in Nara, Japan -
Duration: 2004 Nov 72004 Nov 12

Keywords

  • Ab initio calculation
  • Band gap energy
  • Cerium oxide
  • Cluster
  • Core-shell structure
  • Nanocrystallite
  • Size effect

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Lattice constants and electron gap energies of nano- and subnano-sized cerium oxides from the experiments and first-principles calculations'. Together they form a unique fingerprint.

  • Cite this