摘要
采用ＰＭ３量子化学计算方法研究了沸石分子筛及无机微孔晶体结构中双四元环内含Ｆ－及不含Ｆ－的８种模型簇的几何结构、电子结构以及稳定性．考察了Ｆ－对双四元环结构和性质的影响，发现Ｆ－的存在依次增强了纯硅、磷铝和磷镓双四元环的稳定性，而降低了硅铝的稳定性．
On the full optimization of geometry, the eight model clusters(including F - held in the double four membered ring and no F -) have been peformed by using semi empirical quantum chemical PM3 method to obtain their geometric, electronic structures and stability. The influence of fluorine ion on structures and properties of four membered ring has been examined. The stabilities of full Si, P Al and P Ga forming four membered rings were found to be gradually increased with F - encapsulation. However, the forming four membered ring for the Si Al cluster is unstable. The calculated results show that the distances between F - locating in the four membered ring and framework elements are in agreement with the experimental values.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1998年第6期930-933,共4页
Chemical Journal of Chinese Universities
基金
国家攀登计划
国家自然科学基金
吉林大学无机合成与制备开放研究实验室资助
关键词
沸石分子筛
双四元环
PM3
氟离子
量子化学
Zeolite molecular sieves, F - ion, Double four membered ring, PM3 method, Structure and property
