Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing

Y. Fujiwara, T. Isobe, M. Senna, J. Tanaka

Research output: Contribution to journalConference articlepeer-review


Criteria of complex oxide formation via a mechanochemical route were explored by molecular orbital calculation. A discrete variational (DV-) Xα method was applied to the estimation of electron population density or bond order between metal and oxygen from bond order in order to examine the stabilization of the hetero-metalloxane bonds, Me(I)-O-Me(II). The calculation of the bond order is based on the Mulliken population analysis. For a model reaction systems comprising CaO or Ca(OH)2 and SiO2 for which plenty of experimental data were compiled in our laboratory, we revealed that a water molecule forms preferentially from a hydroxyl group of Ca(OH)2 and proton of surface silanol, when a calcium oxide or hydroxide comes close enough to SiO2 with surface silanol groups. A decrease in coordination number for Ca in CaO or Ca(OH)2 increases the electron population density (PD) between Ca and O, and decrease in PD between Si and O. Observed apparent reduction of Si4+ to Si2+ by XPS was also favored by the calculation.

Original languageEnglish
Pages (from-to)I/-
JournalMaterials Science Forum
Publication statusPublished - 2000 Jan 1
EventISMANAM-99: The International Symposium on Metastable, Mechanically Alloyed and Nanocrystalline Materials - Dresden, Ger
Duration: 1999 Aug 301999 Sep 3

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing'. Together they form a unique fingerprint.

Cite this