TY - JOUR
T1 - Molecular orbital study on the formation of hetero-metalloxane bonds under mechanical stressing
AU - Fujiwara, Y.
AU - Isobe, T.
AU - Senna, M.
AU - Tanaka, J.
PY - 2000/1/1
Y1 - 2000/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0342906583&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0342906583&partnerID=8YFLogxK
M3 - Conference article
AN - SCOPUS:0342906583
SN - 0255-5476
VL - 343
SP - I/-
JO - Materials Science Forum
JF - Materials Science Forum
T2 - ISMANAM-99: The International Symposium on Metastable, Mechanically Alloyed and Nanocrystalline Materials
Y2 - 30 August 1999 through 3 September 1999
ER -