Effects of Atomic Species and Interatomic Distance on the Interactions in One-Dimensional Nanomaterials
Noncovalent van der Waals (vdW) interactions are significant for the constitution of the nanomaterials, however, with few understandings on one-dimensional materials. Herein, we employ density functional theory (DFT) methods to address this issue and find that the many-body effects of vdW interactions within the one-dimensional wires vary with the interatomic distance of wires. Besides, the atomic species effectively regulate the transition threshold of many-body effects of vdW interactions. In the case of the adsorption of n-heptane (C7H16) on the wires, the atomic species alter the interactions between the wires and the molecule by modulating the coupling vibration between wires and C7H16 molecules. Correspondingly, replacing a part of Pb with Tl atoms could contribute to the stability of the organic-inorganic hybrid halide perovskites with one-dimensional structures. Our findings not only contribute to understanding the vdW interactions in one-dimensional structures but also provide clues for designing more stable materials in future experiments.