Interaction of fullerenes C60 with pristine and substituted buckybowls: A theoretical study

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-09-26 DOI:10.1016/j.physe.2024.116115

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引用次数: 0

Abstract

Non-covalent interactions between experimentally available buckybowls (coronene, corannulene, sumanene, triazasumanene, pentachlorocorannulene, decachlorocorannulene) and fullerenes C₆₀ were systematically studied by using several theoretical methods. Peculiarities of these interactions were determined using electrostatic potential maps, independent gradient model, and symmetry adapted perturbation theory (SAPT0). SAPT0 calculations confirmed that dispersion (contribute 63–70 % in attraction) and electrostatic interactions (23–28 %) play the major role for C₆₀ binding, whereas induction forces contribute to E_int only moderately (5–7%) for all structures studied herein. Cl-substituted corannulenes were calculated to be the most favorable structures for C₆₀ binding. Ab initio molecular dynamics (AIMD) simulations confirmed stability of the studied complexes at different temperatures. Our investigations established the high potential of the studied buckybowls for usage in molecular tweezers.

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富勒烯 C60 与原始和取代的降压波的相互作用：理论研究

通过使用多种理论方法，系统地研究了实验中的降压烯（冠烯、冠楠烯、苏曼烯、三唑马奈烯、五氯冠楠烯、十氯冠楠烯）与富勒烯 C60 之间的非共价相互作用。利用静电位图、独立梯度模型和对称适配扰动理论（SAPT0）确定了这些相互作用的特殊性。SAPT0 计算证实，在本文研究的所有结构中，分散作用（占吸引力的 63-70%）和静电作用（占 23-28%）对 C60 的结合起着主要作用，而诱导力对 Eint 的作用不大（占 5-7%）。根据计算，Cl 取代的灯盏花烯是最有利于 C60 结合的结构。Ab initio 分子动力学（AIMD）模拟证实了所研究复合物在不同温度下的稳定性。我们的研究证实了所研究的降压碗在分子镊子中的巨大应用潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

期刊介绍： Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures