摘要
采用第一性原理计算方法对SBBO(Sr2Be2B2O7)簇晶体结构稳定性问题进行了研究。通过对K2Al2B2O7晶体、Na2Al2B2O7晶体和Sr2Be2B2O7晶体结构稳定性的计算,发现SBBO簇晶体结构的稳定性是由其基本结构单元[M2B2O7]∞(M=Be,Al)层间键合牢固程度所决定的,理论计算很好地符合了实验结果。这一结论具有普遍意义,并且可以用于该簇其它晶体的结构稳定性分析。
A theoretical study on the structural stabilities of the SBBO (Sr2Be2B2O7) family crystals is carried out employing first-principles calculations. Taking K2 Al2 B2 O7, Na2 Al2 B2O7 and Sr2 Be2 B2 O7 crystals for example, it's found that the structural stability of SBBO family crystals is closely related to the cohesion forces between [M2B2O7]∞ (M=Be,Al) layers. A similar structure analysis can he extended to the other SBBO isomorphism.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2008年第9期112-115,共4页
Materials Reports
基金
辽宁省科学技术基金项目(No.18106014)资助