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 nanomaterials; however, they are not well understood in 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 composed of atoms chosen from the second period (B, C, N, O, F) vary with the interatomic distance of the wires. Furthermore, the atomic species effectively regulate the transition threshold of the many-body effects of vdW interactions. In the case of the adsorption of n-heptane (C7H16) on the wires, the atomic species alters the interactions between the wires and the molecule by modulating the coupling vibration between wires and C7H16 molecules. Correspondingly, replacing a portion 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 the understanding of vdW interactions in one-dimensional structures with second-period atoms (B, C, N, O, F) but also provide clues for improving the stability of perovskites with one-dimensional structures.