摘要
用ＩＮＤＯ方法研究了氮杂与硼杂碳笼ＣｎＸ（ｎ＝５９，６９；Ｘ＝Ｎ＋，Ｂ－）的电子结构和光谱，表明ＣｎＸ与Ｃ６０，Ｃ７０相比将发生结构畸变，氮杂碳笼比硼杂碳笼稳定，Ｃ７０中靠近极附近的两种Ｃ原子易被杂原子置换．本文在对电子跃迁进行理论指认的同时。
The series of INDO methods were employed to study electronic
structures and spectra of fullerenes doped with nitrogen and boron C n X (n=59,69; X=N +,B -)
──isoelectronic molecules of C 60 and C 70 . It was indicated that the distortion has taken
place for C nX compared with C 60 and C 70 ,and the doped fullerenes are more stable with
nitrogen than with boron, meanwhile two kinds of carbon atoms near the pole of C 70 are
easily substituted.Electronic transition was assigned and the red shift of spectra was
discussed in this thesis.
出处
《浙江大学学报（理学版）》
CAS
CSCD
1999年第2期61-64,共4页
Journal of Zhejiang University（Science Edition）
基金
吉林大学理论化学计算国家重点实验室资助课题
