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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >AM1 study on infra-red spectra of silica clusters modified by fluorine
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AM1 study on infra-red spectra of silica clusters modified by fluorine

机译：AM1研究氟修饰的二氧化硅团簇的红外光谱

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摘要

AM1 molecular orbital (MO) calculations were made for various cluster models of silica and for fluorinated silica. Calculations were made on clusters containing up to 12SiO(4) units. On the basis of the relative position and relative intensity of the theoretical vibrational spectra of fluorine-free silica clusters with different sizes and fluorinated silica clusters, the effects of the replacement of OH groups by fluorine on the vibrational spectra of the silica clusters were established. In ring-type silica clusters the absorption around 640-720 cm(-1). assignable to the ring vibration within the ring plane, could be seen in the three-membered ring. The intensity of absorption around 500-600 cm(-1). assignable to the O-Si-O bending vibration. decreased with increasing size of rings and by the replacement of hydroxyl groups (OH-) by fluorine (F-). In block-type silica clusters all absorption peaks shifted to higher frequencies than those in ring-type silica clusters. The absorption peaks in AM1 calculated vibrational spectra correlated with the experimental IR spectra except for the stretching vibration of Si-F bonds. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 16]
机译：针对二氧化硅的各种簇模型和氟化二氧化硅进行了AM1分子轨道（MO）计算。对包含最多12SiO（4）单元的群集进行了计算。根据不同尺寸的无氟二氧化硅簇和氟化二氧化硅簇的理论振动光谱的相对位置和相对强度，建立了氟取代OH基团对二氧化硅簇振动光谱的影响。在环型二氧化硅簇中，吸收约为640-720 cm（-1）。在三元环中可以看到可分配给环平面内环振动的振动。吸收强度约为500-600 cm（-1）。可分配给O-Si-O弯曲振动。随环尺寸的增加以及被氟（F-）取代羟基（OH-）而降低。在嵌段型二氧化硅簇中，所有吸收峰的移动频率都比在环状二氧化硅簇中更高。除Si-F键的拉伸振动外，AM1计算得出的振动光谱中的吸收峰与实验红外光谱相关。 （C）2000 Elsevier Science B.V.保留所有权利。 [参考：16]

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