C_(60)外价简并轨道电子相关性质的DFT研究

DFT studies on C_(60) HOMO electrons

用密度泛函理论(DFT)方法研究C60分子的外价能量简并轨道的动量分布、空间电子密度分布等基本性质.取DFT理论中的B3LYP方法在6-311++G的基组上分析了C60分子最外层5个简并轨道(Hu)的动量分布及轨道电子的密度分布,并进行相关分析.

Momentum distributions, electron density distribution and other basic properties of the highest occupied molecular orbitals （HOMOs, 176 - 180） of C60 have been studied using density functional theory （DFT） method in its ground electronic state. The DFT B3LYP/6 - 311 ＋ ＋ G model generated orbital wavefunctions in coordinate space are transformed into momentum space using plane wave impulse approximation （PWlA） for the HOMOs as orbital momentum distributions （MDs）. It is found that all the HOMOs are π- like orbitals with the C60 sphere as the nodal sphere （zero density on the sphere） ; the five energy degenerate MOs are divided into two groups： MOs 176, 178 and 180 as one group, and MOs 177 and 179 as the other group. It is also found that the five HOMOs are not differentiable by their energies and orbital momentum distributions.