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

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

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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
Title of host publicationMaterials Science Forum
PublisherTrans Tech Publ
Volume343
Publication statusPublished - 2000
EventISMANAM-99: The International Symposium on Metastable, Mechanically Alloyed and Nanocrystalline Materials - Dresden, Ger
Duration: 1999 Aug 301999 Sep 3

Other

OtherISMANAM-99: The International Symposium on Metastable, Mechanically Alloyed and Nanocrystalline Materials
CityDresden, Ger
Period99/8/3099/9/3

Fingerprint

Molecular orbitals
Calcium Hydroxide
Orbital calculations
Hydrated lime
Electrons
Lime
Hydroxyl Radical
Oxides
Protons
X ray photoelectron spectroscopy
Stabilization
Metals
Oxygen
Molecules
Water
silanol
lime

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Fujiwara, Y., Isobe, T., Senna, M., & Tanaka, J. (2000). Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing. In Materials Science Forum (Vol. 343). Trans Tech Publ.

Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing. / Fujiwara, Y.; Isobe, Tetsuhiko; Senna, M.; Tanaka, J.

Materials Science Forum. Vol. 343 Trans Tech Publ, 2000.

Research output: Chapter in Book/Report/Conference proceedingChapter

Fujiwara, Y, Isobe, T, Senna, M & Tanaka, J 2000, Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing. in Materials Science Forum. vol. 343, Trans Tech Publ, ISMANAM-99: The International Symposium on Metastable, Mechanically Alloyed and Nanocrystalline Materials, Dresden, Ger, 99/8/30.
Fujiwara Y, Isobe T, Senna M, Tanaka J. Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing. In Materials Science Forum. Vol. 343. Trans Tech Publ. 2000
Fujiwara, Y. ; Isobe, Tetsuhiko ; Senna, M. ; Tanaka, J. / Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing. Materials Science Forum. Vol. 343 Trans Tech Publ, 2000.
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