DFT calculations on the structural stability and infrared spectroscopy of endohedral metallofullerenes.
Endohedral metallofullerenes M@C(24) (M = Li(0/+), Na(0/+), K(0/+), Be(0/2+), Mg(0/2+) and Ca(0/2+)) with different spin configurations have been systematically investigated using the hybrid DFT-B3PW91 functional in conjunction with 6-31 G(d) basis sets. Our theoretical studies show that Li@C(24), Be@C(24), Be(2+)@C(24), and Mg(2+)@C(24) are energetically favorable. In these endohedral metallofullerenes, only the encapsulated Be and Ca atoms can donate the electrons to the cage. With exception of Be(2+)@C(24), the energy gaps of other charged compounds are larger than that of corresponding neutral compounds. We also find that some endohedral metallofullerenes have high energy gaps, but they are unlikely to show high thermodynamic stability. Additionally, the vibrational frequencies and active infrared intensities are also used as evidence to identify these endohedral metallofullerenes.
Peng
Sheng
S
Department of Anesthesiology, Affiliated No. 4 Hospital of Soochow University, Wuxi, Jiangsu 214062, PR China.
Zhang
Yan
Y
Li
Xiao Jun
XJ
Ren
Yan
Y
Zhang
Deng Xin
DX
D037741:Fullerenes / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
D037741:Fullerenes; D008670:Metals