摘要
用ａｂｉｎｉｔｉｏ分子轨道ＵｎｒｅｓｔｒｉｃｔｅｄＨａｒｔｒｅｅ－Ｆｏｃｋ（ＵＨＦ）方法，对Ｎ＠Ｃ６０的几何构型进行了全优化．计算结果表明，Ｎ基本上以原子的形式存在于笼中，但Ｎ原子与碳笼之间存在一定的相互作用，这与实验结果相符．进一步计算了Ｎ＠Ｃ６０的振动光谱。
The geometry of N@C\-\{60\} was optimized by using \%ab initio\% Unrestricted Hartree\|Fock method. The results show that nitrogen is in the center of the cage in the form of atom basically, but there are some interactions between nitrogen atom and carbon cage. That is in agreement with the experimental results. We further calculated the vibrational spectrum of N@C\-\{60\} and compared it with C\-\{60\}.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第3期458-460,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
