Geometric structure and temperature effects on the coalescence of Ag-Pt nanoparticles

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2025-05-05 DOI:10.1007/s11051-025-06331-0

Nagihan Zorlu, Songül Taran, Haydar Arslan

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引用次数: 0

Abstract

The coalescence of Ag and Pt nanoparticles was performed by molecular dynamics simulations. In the first case, we investigate the temperature effect on the coalescence of Ag and Pt nanoparticles with same geometric structure and a truncated octahedron (TO) of 140 Ag atoms (\({Ag}_{140}^{TO}\)) collides with a TO of 140 Pt atoms (\({Pt}_{140}^{TO}\)) and an icosahedral (Ih) of 147 Ag atoms (\({Ag}_{147}^{Ih}\)) collides with an Ih of 147 Pt atoms (\({Pt}_{147}^{Ih}\)). Then, we consider the coalescence of Ag and Pt nanoparticles with different geometric structures and \({Ag}_{140}^{TO}\) collides with \({Pt}_{147}^{Ih}\) and \({Ag}_{147}^{Ih}\) collides with \({Pt}_{140}^{TO}\). In order to underline the role of temperature in the coalescence process, it is simulated at five different temperatures (400, 450, 500, 550, and 600 K) and we analyze structural and chemical ordering changes using some descriptors such as radius of gyration and common neighbor analysis (CNA) for all systems considered.

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Ag-Pt纳米颗粒聚结的几何结构和温度影响

采用分子动力学方法模拟了银和铂纳米粒子的聚并过程。在第一种情况下，我们研究了温度对具有相同几何结构的Ag和Pt纳米粒子聚结的影响，140个Ag原子的截尾八面体（TO）（\({Ag}_{140}^{TO}\)）与140个Pt原子的截尾八面体（TO）（\({Pt}_{140}^{TO}\)）和147个Ag原子的二十面体（Ih）（\({Ag}_{147}^{Ih}\)）与147个Pt原子的Ih （\({Pt}_{147}^{Ih}\)）碰撞。然后，我们考虑不同几何结构的Ag和Pt纳米粒子的聚并以及\({Ag}_{140}^{TO}\)与\({Pt}_{147}^{Ih}\)和\({Ag}_{147}^{Ih}\)与\({Pt}_{140}^{TO}\)的碰撞。为了强调温度在聚结过程中的作用，我们在五种不同的温度（400、450、500、550和600 K）下进行了模拟，并使用一些描述符（如旋转半径和共邻分析（CNA））对所有考虑的系统进行了结构和化学有序变化分析。

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

期刊介绍： The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size. Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology. The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.