Aguiar C, Dattani N, Camps I
Laboratório de Modelagem Computacional -LaModel, Instituto de Ciências Exatas - ICEx, Universidade Federal de Alfenas - UNIFAL-MG, Alfenas, Minas Gerais, Brazil.
HPQC College, Waterloo, Canada.
J Mol Model. 2023 Aug 10;29(9):277. doi: 10.1007/s00894-023-05669-3.
The interaction between carbon nanostructures and heavy metal clusters is of great interest due to their potential applications as sensors and filters to remove the former from environment. In this work, we investigated the interaction between two types of carbon nanobelts (Möbius-type nanobelt and simple nanobelt) and nickel, cadmium, and lead nanoclusters. Our aim was to determine how both systems interact which would shed light on the potential applications of the carbon nanostructures as pollutant removal and detecting devices.
To investigate the interaction between carbon nanostructures and heavy metal nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software with the GFN2-xTB Hamiltonian. We performed calculations to determine the best interaction site, lowest energy geometries, complexes stability (using molecular dynamics at 298K), binding energy, and electronic properties. We also carried out a topological study to investigate the nature and intensity of the bonds formed between the metal nanoclusters and the nanobelts. Our results demonstrate that heavy metal nanoclusters have a favorable binding affinity towards both nanobelts, with the Möbius-type nanobelt having a stronger interaction. Additionally, our calculations reveal that the nickel nanocluster has the lowest binding energy, displaying the greatest charge transfer with the nanobelts, which was nearly twice that of the cadmium and lead nanoclusters. Our combined results lead to the conclusion that the nickel nanoclusters are chemisorbed, whereas cadmium and lead nanoclusters are physisorbed in both nanobelts. These findings have significant implications for the development of sensor and filtering devices based on carbon and heavy metal nanoclusters.
碳纳米结构与重金属簇之间的相互作用因其作为传感器和过滤器从环境中去除前者的潜在应用而备受关注。在这项工作中，我们研究了两种类型的碳纳米带（莫比乌斯型纳米带和简单纳米带）与镍、镉和铅纳米簇之间的相互作用。我们的目的是确定这两个系统如何相互作用，这将有助于阐明碳纳米结构作为污染物去除和检测装置的潜在应用。
为了研究碳纳米结构与重金属纳米簇之间的相互作用，我们利用了xTB软件提供的半经验紧束缚框架以及GFN2 - xTB哈密顿量。我们进行了计算以确定最佳相互作用位点、最低能量几何结构、配合物稳定性（使用298K下的分子动力学）、结合能和电子性质。我们还进行了拓扑研究以探究金属纳米簇与纳米带之间形成的键的性质和强度。我们的结果表明，重金属纳米簇对两种纳米带都具有良好的结合亲和力，其中莫比乌斯型纳米带的相互作用更强。此外，我们的计算表明镍纳米簇的结合能最低，与纳米带之间的电荷转移最大，几乎是镉和铅纳米簇的两倍。我们的综合结果得出结论，镍纳米簇是化学吸附的，而镉和铅纳米簇在两种纳米带中都是物理吸附的。这些发现对基于碳和重金属纳米簇的传感器和过滤装置的开发具有重要意义。
