On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17†

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2023-10-10 DOI:10.1039/D3CP04455F

José Manuel Guevara-Vela, Tomás Rocha-Rinza, Peter L. Rodríguez-Kessler and Alvaro Muñoz-Castro

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Abstract

The lowest energy structures and electronic properties of Pt_n clusters up to n = 17 are investigated by using a genetic algorithm in combination with density functional theory calculations. There are several putative global minimum structures for platinum clusters which have been reported by using different approaches, but a comprehensive study for n = 15–17 has not been carried out so far. Herein, we perform a consensus using GGA (PBE), meta-GGA (TPSS) and hybrid (B3PW91, PBE0, PBEh-3c, M06-L) functionals in conjunction with the Def2-TZVP basis set. New most stable structures are found for Pt₁₆ and Pt₁₇, which are slightly lower in energy than the previously reported global minima. Molecular dynamics simulations show that the clusters are rigid at room temperature. We analyze the structural, electronic, energy and vibrational data of the investigated clusters in detail.

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关于Ptn团簇的结构和电子性质：n=16-17。

利用遗传算法结合密度泛函理论计算，研究了n＝17的Ptn团簇的最低能量结构和电子性质。使用不同的方法报道了铂团簇的几种假定的全局最小结构，但到目前为止还没有对n=15-17进行全面的研究。在此，我们使用GGA（PBE）、元GGA（TPSS）和混合（B3PW91、PBE0、PBEh-3c、M06-L）泛函以及Def2-TZVP基集来执行一致性。Pt16和Pt17发现了新的最稳定的结构，它们的能量略低于先前报道的全局极小值。分子动力学模拟表明，团簇在室温下是刚性的。我们详细分析了所研究的团簇的结构、电子、能量和振动数据。

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

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.