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Effects of Atomic Species and Interatomic Distance on the Interactions in One-Dimensional Nanomaterials

Abstract

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.

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Publication details

The article was received on 18 Jul 2019, accepted on 04 Nov 2019 and first published on 05 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP04031E
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Effects of Atomic Species and Interatomic Distance on the Interactions in One-Dimensional Nanomaterials

    Y. Bu, M. Zhao, Y. Chen, W. Gao and Q. Jiang, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04031E

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