CAJ | 학술논문

使用密度泛函理论(DFT)-B3LYP/6-31G*方法研究了B、N、Si、P和Co在C50和C70中的掺杂能和电子结构，并基于曲率理论和电子结构探讨了掺杂富勒烯的结构稳定性。计算结果表明，掺杂能随着原子曲率的增大而减小，随着掺杂物种原子半径的增大而增大， B、N、P和Co的掺杂有利于C50结构的稳定，而B和N的掺杂不利于C70结构的稳定；除了用于反映原子活性的曲率主要决定掺杂反应性，各不等价碳原子在C50和C70的最高占据分子轨道(HOMO)中所占成分对掺杂能的影响也很大，且其成分越大越有利于掺杂。此外，掺杂原子得失电子情况与其电负性有关。本工作将为富勒烯结构稳定性的研究提供理论依据。
사용밀도범함이론(DFT)-B3LYP/6-31G*방법연구료B、N、Si、P화Co재C50화C70중적참잡능화전자결구，병기우곡솔이론화전자결구탐토료참잡부륵희적결구은정성。계산결과표명，참잡능수착원자곡솔적증대이감소，수착참잡물충원자반경적증대이증대， B、N、P화Co적참잡유리우C50결구적은정，이B화N적참잡불리우C70결구적은정；제료용우반영원자활성적곡솔주요결정참잡반응성，각불등개탄원자재C50화C70적최고점거분자궤도(HOMO)중소점성분대참잡능적영향야흔대，차기성분월대월유리우참잡。차외，참잡원자득실전자정황여기전부성유관。본공작장위부륵희결구은정성적연구제공이론의거。
The doping energies and electronic structures of B, N, Si, P, and Co in C50 and C70 were investigated using the density functional theory (DFT)-B3LYP/6-31G*method, and the structural stabilities of doped ful erenes were investigated based on curvature theory and the electronic structures. The calculated results showed that the doping energies decreased with increasing curvature, and increased with increasing atomic radius of the doping species. Doping with B, N, P, and Co stabilized the C50 structure. However, doping with B and N was disadvantageous for the structural stability of C70. The doping reactivities were mainly determined by the curvature and related to the percentage of nonequivalent carbon atoms in the highest occupied molecular orbital (HOMO), and a large percentage was beneficial for the doping stability. In addition, whether the doped atoms accepted or lost electrons depended on their electronegativity. This work wil be helpful for the stabilization of ful erene structures in experiment.