Molecular Orbital Models of Silica Rings and Their Vibrational Spectra |
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| Authors: | Jon K West Larry L Hench |
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| Affiliation: | Advanced Materials Research Center, Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 |
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| Abstract: | Amorphous silica (a-silica) has a distribution of various ring sizes. It is generally known that these rings vary in size from 2-membered rings through 6-membered (or possibly higher) rings of silica tetrahedra. These silica rings are modeled by a semiempirical quantum molecular orbital method named AMI. The calculations predict a range of Si-O bond lengths to be from 1.69 to 1.74 Å and a range of Si-O-Si bond angles to be from 102° to 174°. These values compare well with previous ab initio and PM3 results. The predicted infrared spectra also agree well with previous models and experimental results. |
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