CAJ | 학술논문

【目的】研究纳米尺寸 Nbn 小团簇的结构演变过程,为进一步讨论 Nbn 小团簇的催化氧化性质提供参考。【方法】采用基于密度泛函理论(包括 PW91和 BLYP 函数)的第一性原理计算方法对 Nbn (n=2-15)小团簇的几何结构进行优化计算。【结果】随着原子数 n 的增加,Nbn (n=2-15)小团簇的结构及其特性具有明显的变化,平均每原子结合能(Binding Energy)随着原子数的增加呈递减趋势。【结论】Nbn (n=2-15)小团簇随尺寸变化具有明显的奇偶震荡性,n 为偶数时比 n 为奇数时的结构稳定,其中 Nb4、Nb6、Nb8、Nb10、Nb12小团簇结构较为稳定。
【목적】연구납미척촌 Nbn 소단족적결구연변과정,위진일보토론 Nbn 소단족적최화양화성질제공삼고。【방법】채용기우밀도범함이론(포괄 PW91화 BLYP 함수)적제일성원리계산방법대 Nbn (n=2-15)소단족적궤하결구진행우화계산。【결과】수착원자수 n 적증가,Nbn (n=2-15)소단족적결구급기특성구유명현적변화,평균매원자결합능(Binding Energy)수착원자수적증가정체감추세。【결론】Nbn (n=2-15)소단족수척촌변화구유명현적기우진탕성,n 위우수시비 n 위기수시적결구은정,기중 Nb4、Nb6、Nb8、Nb10、Nb12소단족결구교위은정。
Objective]The structural properties of Nbn (n =2-15)clusters are analyzed and dis-cussed,which provides a reference for the catalytic oxidation of Nb clusters.[Methods]The first principle method based on density functional theory (including the PW91 and BLYP functions) is used to calculate the optimum structures of Nbn (n=2-15)clusters.[Results]With increasing the number n,Nbn (n=2-15)clusters obviously change in their structures and properties,and the average binding energy per atom increases as the number of atoms decreases.[Conclusion]An odd-even oscillation of Nbn (n =2-15)clusters energy has been observed.Furthermore,the Nbn clusters with even numbers are more stable than that with odd number structures.Among them,the Nb4 ,Nb 6 ,Nb8 ,Nb 1 0 ,Nb 1 2 clusters are more stable.