CAJ | 학술논문

运用密度泛函方法在(U)B3LYP/LanL2DZ水平上研究了两个铌原子掺杂硅团簇的几何和电子结构性质．计算结果表明，Nb_2Si_n(n=1～6)团簇相对最稳定的结构基本上都保持了Si_(n+2)团簇基态构型的框架，除了Nb_2Si_2团簇外，所有的低能态都是单重态构型.Nb_2Si_3的分裂能最大，在稳定的Nb_2Si_n( n=1～6)团簇中具有最强的热力学稳定性. 在Nb_2Si团簇和Nb_2Si_2 团簇中，电子转移是从Nb原子向Si原子的；而当n=3～6时，电子转移出现了反转现象，开始从Si原子转移到Nb原子.
운용밀도범함방법재(U)B3LYP/LanL2DZ수평상연구료량개니원자참잡규단족적궤하화전자결구성질．계산결과표명，Nb_2Si_n(n=1～6)단족상대최은정적결구기본상도보지료Si_(n+2)단족기태구형적광가，제료Nb_2Si_2단족외，소유적저능태도시단중태구형.Nb_2Si_3적분렬능최대，재은정적Nb_2Si_n( n=1～6)단족중구유최강적열역학은정성. 재Nb_2Si단족화Nb_2Si_2 단족중，전자전이시종Nb원자향Si원자적；이당n=3～6시，전자전이출현료반전현상，개시종Si원자전이도Nb원자.
The geometric structures, stabilities and electronic properties of the Nb_2Si_n(n=1~6) clusters are investigated computationally by density functional method at the (U)B3LYP/ LanL2DZ level. The most stable structures are obtained. The results indicate that the most stable structure of Nb_2Si_n(n=1~6) clusters keeps the similar framework as the most stable structure of Si_(n+2)(n=0～4) clusters. The calculated atomic averaged binding energies and fragmentation energies manifest that Nb_2Si_3 cluster is the most stable structure in the Nb_2Si_n(n=1~6) cluster. Meanwhile，natural populations indicate that charges transfer mainly from Si atoms to Nb atom in the lowest-energy Nb_2Si_n(n=3~6), the Nb_2Si and Nb_2Si_2 clusters are in reverse.