TY - GEN
T1 - Chemical bonding character of the network forming bonds in oxide glasses
AU - Nanba, Tokuro
AU - Sakida, Shinichi
AU - Miura, Yoshinari
PY - 2006
Y1 - 2006
N2 - Chemical bonding character of the glass network forming M-O bonds (M = Si, B, Ge, and Al) was evaluated based on the Mulliken population analyses, in which the bond overlap population QMO was obtained from the molecular orbital calculations. It was found in alkali silicates that the interaction of alkali ion with bridging oxygen reduced Qsio in Si-O-Si bridging bonds, and Qsio in Si-O-Na terminal bonds was much larger than that in Si-O-Si bridges. In M-O-M bridges, that is, Si-O-Si, B3-O-B3, B4-O-B4, Ge4-O-Ge4 (Bn, Gen: n-fold coordinated boron and germanium), QMO was distributed around 0.6 ± 0.I. In M-O-M′ bridges formed by the heterogeneous combinations of B3-O-B4, Ge4-O-Ge5, Ge4-O-Ge6, Si-O-B4, and Si-O-A14, QMO of M-O bond was larger than QM′O of M′-O bond, and the difference between QMO and QMO was about 0.2. It was suggested that the dispropoitional sharing of electrons reflected the π-bonding character, that is, more electrons were localized on the bonds with larger it-bonding character.
AB - Chemical bonding character of the glass network forming M-O bonds (M = Si, B, Ge, and Al) was evaluated based on the Mulliken population analyses, in which the bond overlap population QMO was obtained from the molecular orbital calculations. It was found in alkali silicates that the interaction of alkali ion with bridging oxygen reduced Qsio in Si-O-Si bridging bonds, and Qsio in Si-O-Na terminal bonds was much larger than that in Si-O-Si bridges. In M-O-M bridges, that is, Si-O-Si, B3-O-B3, B4-O-B4, Ge4-O-Ge4 (Bn, Gen: n-fold coordinated boron and germanium), QMO was distributed around 0.6 ± 0.I. In M-O-M′ bridges formed by the heterogeneous combinations of B3-O-B4, Ge4-O-Ge5, Ge4-O-Ge6, Si-O-B4, and Si-O-A14, QMO of M-O bond was larger than QM′O of M′-O bond, and the difference between QMO and QMO was about 0.2. It was suggested that the dispropoitional sharing of electrons reflected the π-bonding character, that is, more electrons were localized on the bonds with larger it-bonding character.
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M3 - Conference contribution
AN - SCOPUS:33751441295
SN - 0470083433
SN - 9780470083437
T3 - Ceramic Transactions
SP - 165
EP - 177
BT - Advances in Glass and Optical Materials II - Proceedings of the 6th Pacific Rim Conference on Ceramic and Glass Technology
T2 - 6th Pacific Rim Conference on Ceramic and Glass Technology
Y2 - 11 September 2005 through 16 September 2005
ER -