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MOLECULAR-ORBITAL MODELS OF STRAINED TETRAHEDRAL EDGE SHARED ACTIVE-SITES ON DEHYDROXYLATED SILICA - AN AM1 AND PM3 STUDY

被引：13
作者：
BENDALE, RD
HENCH, LL
机构：
[1] Advanced Materials Research Center, Department of Materials Science and Engineering, University of Florida, Gainesville
来源：
SURFACE SCIENCE | 1995年 / 338卷 / 1-3期
关键词：
CYCLO DI- AND TETRA- SILICIC ACIDS; GLASS SURFACES; SEMIEMPIRICAL MODELS AND MODEL CALCULATIONS; SILICON OXIDES; SURFACE DEFECTS;
D O I：
10.1016/0039-6028(95)00602-8
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Reactive strained defect sites created on the surface of dehydroxylated silica show two characteristic infrared bands at 888 and 908 cm(-1). infrared spectra predicted by AMI and PM3 molecular orbital calculations on cyclo-disilicic acid and tricyclo-tetrasilicic acid support suggestions that these surface defects are edge shared tetrahedra. The equilibrium geometry of these models has been compared to similar known molecules and compares favorably. Computed IR spectra with O-18 labeling of the model structures predict shifts in vibrational frequencies and intensity consistent with experiment.
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页码：322 / 328
页数：7
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