C20异构体有效哈伯德模型参数的估计
Estimates of Effective Hubbard Model Parameters for C20 isomers
摘要：
本文采用量子Monte Carlo和精确对角化方法，研究了C $_{20}$同分异构体、笼、碗和环中电子关联的有效哈伯德哈密顿方法。紧束缚跳跃参数，$t$，在有效的哈密顿量是由一个适合的密度泛函理论计算确定，和现场库仑相互作用，$U/t$，是通过计算异构体的亲和能，这是比较实验值。对于C $_{20}$富勒烯笼，我们估计$t_{\rm cage}\simeq 0.68-1.36$ eV和$(U/t)_{\rm cage} \simeq 7.1-12.2$。由此产生的有效哈密顿量，然后用于研究的光谱峰的位移的状态密度的中性和单电子掺杂的C $_{20}$异构体。还提取了能隙，以便将来与实验进行比较。
英文摘要：
We report on an effective Hubbard Hamiltonian approach for the study of electronic correlations in C$_{20}$ isomers, cage, bowl and ring, with quantum Monte Carlo and exact diagonalization methods. The tight-binding hopping parameter, $t$, in the effective Hamiltonian is determined by a fit to density functional theory calculations, and the on-site Coulomb interaction, $U/t$, is determined by calculating the isomers' affinity energies, which are compared to experimental values. For the C$_{20}$ fullerene cage we estimate $t_{\rm cage}\simeq 0.68-1.36$ eV and $(U/t)_{\rm cage} \simeq 7.1-12.2$. The resulting effective Hamiltonian is then used to study the shift of spectral peaks in the density of states of neutral and one-electron-doped C$_{20}$ isomers. Energy gaps are also extracted for possible future comparison with experiments.
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