Publication
Title
Density functional study of low-lying isomers of , and , and their relation to tetrahedral solid phases
Author
Abstract
In silica (SiO2) and in most silicates, atomic associations exist with composition SiO4 and a structure with four O atoms in tetrahedral coordination around the Si atom. A similar feature is observed in germania (GeO2) and some solids containing Ge instead of Si, although the number of phases containing GeO4 tetrahedra is smaller. In contrast, and in spite of the fact that C is in the same column of the periodic table as Si and Ge, CO2 is a molecular solid, and crystalline and amorphous phases of CO2 showing CO4 tetrahedra are only obtained under extremely high pressures. We have investigated the relation between free SiO4, GeO4 and CO4 clusters and the tetrahedral associations found in the solids mentioned above. The lowest energy structure of those three free clusters is planar, but they have near-tetrahedral and distorted-tetrahedral isomers. The promotion energy from the planar structure to the distorted tetrahedral is low in SiO4, large in CO4, and intermediate in GeO4. This correlates with the facility to form tetrahedral associations in the solids.
Language
English
Source (journal)
European physical journal : D : atomic, molecular and optical physics. - Berlin
Publication
Berlin : 2012
ISSN
1434-6060
Volume/pages
66:4(2012), p. 105,1-105,4
Article Reference
105
ISI
000304411200008
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.07.2012
Last edited 11.08.2017
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