Extended metal atom chains (EMACs) are promising candidates for molecular wires but their band structures remain to be explored. As a quasi-one-dimensional (Q1D) system, the incommensurate helical nature of EMACs hinders such calculations. In this work, we resolved this issue via explicit implementation of helical symmetry. Moreover, the pattern of metal d bands was rationalized by a systematic investigation on a series of related Q1D helical systems. Two critical factors, helical ligand field and chemically asymmetric ligand field, are proposed and identified. We found that the symmetry and ligand fields of the system dominate the pattern of the metal d bands, instead of specific chemical composition of ligands. The presented method and rationale are applicable to not only EMACs but also related Q1D helical systems.

中文翻译：

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一维不等螺旋系统的能带结构：以无限的铬延伸金属原子链为例

延伸金属原子链（EMAC）是分子线的有希望的候选者，但其能带结构仍有待探索。作为准一维（Q1D）系统，EMAC的不对称螺旋性质阻碍了这种计算。在这项工作中，我们通过明确实现螺旋对称解决了这个问题。此外，通过对一系列相关的Q1D螺旋系统进行系统研究，使金属d带的图案合理化。提出并确定了两个关键因素，螺旋配体场和化学不对称配体场。我们发现系统的对称场和配体场主导着金属d谱带的模式，而不是配体的特定化学组成。提出的方法和原理不仅适用于EMAC，而且适用于相关的Q1D螺旋系统。