Understanding the binary interactions of noble metal and semiconductor nanoparticles.,Soft Matter

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Understanding the binary interactions of noble metal and semiconductor nanoparticles.
Soft Matter ( IF 2.9 ) Pub Date : 2020-08-20 , DOI: 10.1039/d0sm00949k
Hari O S Yadav ₁

Affiliation

Molecular dynamics simulations are used to study the solvation and effective pair interactions of Au (1.2 nm) and CdSe (2.2 nm) nanoparticles passivated with alkanethiol and alkylamine ligands, respectively, for two different chain lengths in vacuum and n-hexane at 300 K. The solvation studies focus on quantifying the ligand and solvent shell structures, which are used to rationalize the interactions of nanoparticles in solution. To investigate the effective pair interactions, we compute the isotropic potential of mean forces (PMFs) between two nanoparticles and also analyze the anisotropy in the interactions that arises as a result of ligand shell fluctuations. Both isotropic and anisotropic contributions to the effective pair interactions between the two classes of nanoparticles are compared as a function of the ligand chain length and the solvent quality. It is demonstrated that the inclusion of the anisotropic aspect in the interparticle interactions is essential to properly describe the self-assembly thermodynamics of passivated nanoparticles. The implications of the coarse-grained modeling of the formation of binary nanocrystal superlattices (BNSLs) are considered.

中文翻译：

了解贵金属和半导体纳米粒子的二元相互作用。

分子动力学模拟用于研究分别在真空和n中两个不同链长的钝化链烷硫醇和烷基胺配体钝化的Au（1.2 nm）和CdSe（2.2 nm）纳米颗粒的溶剂化和有效对相互作用在300 K的正己烷中进行溶剂化。研究集中在定量配体和溶剂壳结构上，这些结构用于合理化溶液中纳米颗粒之间的相互作用。为了研究有效的配对相互作用，我们计算了两个纳米颗粒之间的平均力（PMF）的各向同性，并且还分析了由于配体壳波动而产生的相互作用中的各向异性。将各向同性和各向异性对这两类纳米颗粒之间有效对相互作用的贡献作为配体链长和溶剂质量的函数进行了比较。结果表明，在粒子间相互作用中包含各向异性是正确描述钝化纳米粒子自组装热力学必不可少的。

更新日期：2020-09-16

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