Abstract

The electronic structure of the gold fullerene molecule Au₄₂ has been studied within the framework of the Hubbard Hamiltonian. Expressions are obtained for the Fourier transforms of the Green’s functions, the poles of which determine the energy spectrum of the considered nanocluster. The energy spectrum of Au₄₂ is studied in comparison with the spectrum of the icosahedral gold fullerene Au₃₂. The energy spectrum indicates the semiconducting state of the gold fullerene Au₄₂. The density of electronic states is given, the peaks of which correspond to the Van Hove features. The optical absorption spectra of the neutral and negatively charged fullerene Au₄₂ are presented; the energy of the first direct optical transition of the negatively charged ion of the gold fullerene Au\(_{{42}}^{ - }\) is 0.985 eV, and is in the near infrared region. The possibility of using the investigated nanocluster of gold atoms for the diagnosis and treatment of cancer is shown.

中文翻译：

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二十面体金富勒烯Au 42的电子结构和光吸收光谱的研究

摘要

金富勒烯分子Au ₄₂的电子结构已在Hubbard哈密顿量的框架内进行了研究。获得格林函数的傅立叶变换的表达式，其极点确定了所考虑的纳米团簇的能谱。与二十面体金富勒烯Au ₃₂的光谱比较，研究了Au ₄₂的能谱。能谱表明金富勒烯金₄₂的半导体状态。给出了电子态的密度，其峰值对应于范霍夫特征。中性和带负电荷的富勒烯Au ₄₂的光吸收光谱提出; 金富勒烯Au （\ __ {{{42}} ^ {-} \）的带负电离子的第一次直接光学跃迁的能量为0.985 eV，处于近红外区域。显示了使用已研究的金原子纳米簇诊断和治疗癌症的可能性。