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首页> 外文期刊>Modelling, Measurement & Control. Series C, Energetics, chemistry & chemical engineering, earth resources, environment, biomedical problems >The Theory Of High-T_c Superconductivity In An Alkali-Metal Doped Organic Material
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The Theory Of High-T_c Superconductivity In An Alkali-Metal Doped Organic Material

机译：碱金属掺杂有机材料的高T_c超导理论

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摘要

Starting with the valence electrons in a carbon atom and those on the other 59 atoms which combined symmetrically to form a carbon 60 (C_(60) - an organic molecule), we present a group theoretical method for the formation of the molecular orbitals (MO's) of solid C_(60), using 60 radial atomic orbitals (AO's). The goal is to explore the simplicity of the pairing between the S and P orbitals to derive analytical expressions for the (MO's) assuming icosahedral symmetry of the molecule. We limit our derivations to the lowest unoccupied molecular orbitals (LUMO's) t_(1u)~* i.e. the levels relevant to superconductivity in doped fullerenes. The MO's are used to diagonalize a single particle Hamiltonian in band structure calculations. The Geometry of the crystalline fcc and the hypothetical unidirectional structure with space group Fm3 are adopted in our study. Explicit expressions are written for the band widths, energies and state-functions at high-symmetry k points. The electronic structure calculations done for pure solid C_(60) as well as the doped-material reveal that the dopants merely transfer their electrons to the t_(1u)~* band. The implications of this for superconductivity are then discussed.
机译：从碳原子中的价电子和对称结合形成碳60（C_（60）-有机分子）的其他59个原子上的价电子开始，我们提出了一种形成分子轨道（MO's ），使用60个径向原子轨道（AO）。目的是探索S和P轨道之间的配对的简单性，以假定分子的二十面体对称性来推导（MO）的分析表达式。我们将推导限制为最低的未占据分子轨道（LUMO）t_（1u）〜*，即与掺杂富勒烯中超导性相关的水平。在频带结构计算中，MO用于对角化单个粒子哈密顿量。在我们的研究中，采用了晶体fcc的几何形状以及Fm3空间群的假设单向结构。针对高对称性k点处的带宽，能量和状态函数编写了明确的表达式。对纯固体C_（60）以及掺杂材料进行的电子结构计算表明，掺杂剂仅将其电子转移到t_（1u）〜*能带。然后讨论了这对于超导性的含义。

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