Botti Silvana, Castro Alberto, Lathiotakis Nektarios N, Andrade Xavier, Marques Miguel A L
Laboratoire des Solides Irradiés, CNRS-CEA-Ecole Polytechnique, Palaiseau, France.
Phys Chem Chem Phys. 2009 Jun 14;11(22):4523-7. doi: 10.1039/b902278c. Epub 2009 Apr 9.
We report linear response properties of the recently proposed boron fullerenes [N. Gonzalez Szwacki et al., Phys. Rev. Lett., 2007, 98, 166804]: magnetic susceptibilities, static dipole polarizabilities and dynamical polarizabilities (i.e. optical and near ultraviolet absorption spectra), calculated from first principles within the (time-dependent) density-functional theory framework. We find that all clusters except B80 are diamagnetic. The strong cancellation between diamagnetic and paramagnetic currents in B80 leads to a very small value for its susceptibility that turns out to be slightly paramagnetic. Static polarizabilities increase linearly with the number of B atoms. Furthermore, the absorption spectrum of B80 is very different from the one of its carbon counterpart C60, exhibiting a low absorption threshold of about 1.5 eV and many peaks in the visible and near ultraviolet. This can be understood by the analysis of the wavefunctions involved in the low energy transitions.
我们报道了最近提出的硼富勒烯的线性响应特性 [N. Gonzalez Szwacki等人，《物理评论快报》，2007年，98卷，166804页]：磁化率、静态偶极极化率和动态极化率（即光学和近紫外吸收光谱），这些是在（含时）密度泛函理论框架内从第一性原理计算得出的。我们发现除了B80之外，所有团簇都是抗磁性的。B80中抗磁电流和顺磁电流之间的强烈抵消导致其磁化率值非常小，结果显示为略微顺磁性。静态极化率随B原子数量线性增加。此外，B80的吸收光谱与其碳对应物C60的吸收光谱非常不同，表现出约1.5 eV的低吸收阈值以及在可见光和近紫外区域有许多峰。这可以通过对涉及低能跃迁的波函数的分析来理解。
