论文标题
金芳族圆环的电子结构和光吸收光谱的研究
Study of the electronic structure and optical absorption spectrum of the gold aromatic toroid D$_{6h}$-Au$_{42}$
论文作者
论文摘要
在静态波动的近似中，在Hubbard Hamiltonian的框架内研究了环形d $ _ {6h} $ _ {42} $的电子结构。获得了绿色功能的傅立叶变换的表达，该杆的杆子确定了所考虑的纳米簇的能量光谱。 d $ _ {6h} $ - au $ _ {42} $ toroid的能量光谱表明纳米系统处于金属状态。提出了化学势和电子状态密度的方程式图形表示。显示了光吸收的光谱，直接光学转换的能量d $ _ {6H} $ - au $ _ {42} $是0.95 eV，1.24 eV，1.39 eV，在近红外区域。基态的能量是针对电气中性以及带动和负电荷离子的带动离子的。显示了使用AU原子研究的环形膜进行诊断和治疗癌症的可能性。
The electronic structure of the toroid D$_{6h}$-Au$_{42}$ is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression for the Fourier transform of the Green's function, the poles of which determine the energy spectrum of the nanocluster under consideration, is obtained. The energy spectrum of the D$_{6h}$-Au$_{42}$ toroid indicates that the nanosystem is in a metallic state. Graphical representations of the equation for the chemical potential and the density of state of electrons are presented. The spectrum of optical absorption is shown, the energies of direct optical transitions D$_{6h}$-Au$_{42}$ are 0.95 eV, 1.24 eV, 1.39 eV, are in the near infrared region. The energy of the ground state is calculated for the electrically neutral as well as for the positively and negatively charged ions of the toroid. The possibility of using of the investigated toroid from Au atoms for the diagnostics and treatment of cancer is shown.
