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For example, the work function along the axis of the terminal σ-hole is smaller than other directions, contributing to the facile electronic transport along the axis of the terminal σ-hole. Most importantly, we find that the d-orbital center of the atoms around the terminal σ-hole shifts closer to the Fermi level as compared with other atoms, which can endow the terminal sites in nanorods with the higher chemical adsorption capability. We believe that this work will provide critical guidance for the rational design of nanomaterials in many potential applica