Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach

被引：55

作者：

Civalleri, B ^{[1
]}

Garrone, E ^{[1
]}

Ugliengo, P ^{[1
]}

机构：

[1] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 294卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(98)00842-2

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：

Adopting cage-like clusters of the hydridosilasesquisiloxane type with four to eight Si atoms and one SiOH group to mimick the isolated hydroxyl of silica has allowed the DFT computation of all vibrational modes of the silanol group in close agreement with experiment and the definite assignment of all modes. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：103 / 108

页数：6

共 26 条

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