纳米团簇
富勒烯
可转让性
聚类分析
航程(航空)
统计物理学
碳纤维
星团(航天器)
材料科学
计算机科学
物理
纳米技术
机器学习
算法
罗伊特
量子力学
复合数
复合材料
程序设计语言
作者
Bora Karasulu,Jean‐Marc Leyssale,P.N. Rowe,Cédric Weber,Carla de Tomás
出处
期刊:Carbon
[Elsevier]
日期:2022-05-01
卷期号:191: 255-266
被引量:11
标识
DOI:10.1016/j.carbon.2022.01.031
摘要
From as small as single carbon dimers up to giant fullerenes or amorphous nanometer-sized particles, the large family of carbon nanoclusters holds a complex structural variability that increases with cluster size. Capturing this variability and predicting stable allotropes remains a challenging modelling task, crucial to advance technological applications of these materials. While small cluster sizes are traditionally investigated with first-principles methods, a comprehensive study spanning larger sizes calls for a computationally efficient alternative. Here, we combine the stochastic ab initio random structure search algorithm (AIRSS) with geometry optimisations based on interatomic potentials to systematically predict the structure of carbon clusters spanning a wide range of sizes. We first test the transferability and predictive capability of seven widely used carbon potentials, including classical and machine-learning potentials. Results are compared against an analogous cluster dataset generated via AIRSS combined with density functional theory optimizations. The best performing potential, GAP-20, is then employed to predict larger clusters in the nanometer scale, overcoming the computational limits of first-principles approaches. Our complete cluster dataset describes the evolution of topological properties with cluster size, capturing the complex variability of the carbon cluster family. As such, the dataset includes ordered and disordered structures, reproducing well-known clusters, like fullerenes, and predicting novel isomers.
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