Brena Barbara, Luo Yi
Theoretical Chemistry, Royal Institute of Technology, Albanova University Center, S-10691 Stockholm, Sweden.
J Chem Phys. 2005 Dec 22;123(24):244305. doi: 10.1063/1.2137317.
The electronic structure of the last synthesized fullerene molecule, the C50Cl10, has been characterized by theoretical simulation of x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and near-edge x-ray-absorption fine structure. All the calculations were performed at the gradient-corrected and hybrid density-functional theory levels. The combination of these techniques provides detailed information about the valence band and the unoccupied molecular orbitals, as well as about the carbon core orbitals.
最后合成的富勒烯分子C50Cl10的电子结构已通过X射线光电子能谱、紫外光电子能谱和近边X射线吸收精细结构的理论模拟进行了表征。所有计算均在梯度校正和杂化密度泛函理论水平上进行。这些技术的结合提供了有关价带、未占据分子轨道以及碳核心轨道的详细信息。
