Going beyond SiO2 and AlPO4: Stabilisation of “strained” hypothetical frameworks in exotic compositions
作者： Martijn A. Zwijnenburg , Furio Corà , Robert G. Bell
DOI: 10.1016/S0167-2991(08)80292-3
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摘要: We use periodic density functional calculations to examine the effect of chemical composition on energy landscape TX2 zeotype materials. Our work demonstrates that when going from SiO2 more exotic compositions (e.g. SiS2 and GeS2) changes dramatically frameworks we would deem unfeasible as silica suddenly correspond low structures. The successful synthesis supertetrahedral framework RWY a gallium germanium sulphide is clear illustration latter.
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