✦ LIBER ✦

Electronic structure of clusters modeling silica

✍ Scribed by Jesus P. Lopez; Cary Y. Yang; C. R. Helms

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 533 KB
Volume: 8
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540080302

No coin nor oath required. For personal study only.

✦ Synopsis

Self-consistent-field-Xa-scattered-wave calculations on clusters SizO !and HsSi20, modeling silica have been performed. Incorporation of Si 3d orbitals produces significant changes in the overall valence structure. In addition to a Si -0 bonds, there exists a bonding .rr character due to the participation of 0 2p and Si 3d. Hydrogen terminators do not seem to correct edge effects for these v states.

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