In this article, we report the self-assembly process, structural features, thermal and hydration properties of the gold fullerene nanocomposite at room temperature by applying molecular dynamics simulation technique. The gold-fullerene systems constituting alkanethiol capped gold nanoparticle and pristine fullerene in explicit water have been simulated to gain insights on the influence of the terminal methyl (hydrophobic) and hydroxy (hydrophilic) groups on their structure and properties. The physisorption of the fullerene molecule into the thiol layer of the gold nanoparticle has been demonstrated and elucidated. The chemical functionality of the terminal groups was found to affect the structure, specific heat capacity and the wetting behavior of the gold-fullerene nanocomposite. The findings from this computational study may aid the understanding and development of novel gold-fullerene nanostructures for modulating their structural, thermal and hydration properties through the modification of their surface functional groups.

中文翻译：

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金富勒烯纳米复合材料的结构，热学和水化性质研究

在本文中，我们通过分子动力学模拟技术报道了富勒烯金纳米复合材料在室温下的自组装过程，结构特征，热和水合性质。已模拟了在显性水中构成链烷硫醇封端的金纳米颗粒和原始富勒烯的金-富勒烯体系，以了解端基甲基（疏水）和羟基（亲水）对其结构和性质的影响。已经证明并阐明了富勒烯分子在金纳米颗粒的硫醇层中的物理吸附。发现端基的化学官能度影响金-富勒烯纳米复合材料的结构，比热容和润湿行为。