title: DFT calculations on the structural stability and infrared spectroscopy of endohedral metallofullerenes.
abstract: 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.
authors: Department of Anesthesiology, Affiliated No. 4 Hospital of Soochow University, Wuxi, Jiangsu 214062, PR China.
authors: Sheng
authors: S
authors: Peng
authors: Yan
authors: Y
authors: Zhang
authors: Xiao Jun
authors: XJ
authors: Li
authors: Yan
authors: Y
authors: Ren
authors: Deng Xin
authors: DX
authors: Zhang
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D037741:Fullerenes; D008670:Metals