Adsorption of C₆₀ on Al₁₃Fe₄(010): a theoretical study.

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2026-05-01 Epub Date: 2026-04-16 DOI:10.1107/S2053273326002962

Dario Job, Franck Polewczyk, Julian Ledieu, Lucile Dezerald, Emilie Gaudry

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Abstract

Despite significant research, the surface properties of quasicrystals and their approximants are not yet fully understood. In this paper, buckminsterfullerene (C₆₀ fullerene) is used as a probe to test the adsorption properties of the (010) surface of the quasicrystalline approximant Al₁₃Fe₄. Using first-principles calculations, we systematically explore 17 distinct adsorption sites and identify several energetically favorable configurations. Our analysis reveals that the symmetry matching between the C₆₀ molecule and the surface is a key parameter governing the interaction strength. Furthermore, surface aluminium atoms are shown to play a crucial role in stabilizing the adsorption. A comparative study with the Al₁₃Co₄(100) surface highlights similarities in the overall interaction trends, yet distinct differences arise due to variations in surface substructure. These findings underline the importance of both atomic composition and local geometric symmetry in molecule-intermetallic surface interactions.

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Al13Fe4（010）吸附C60的理论研究

尽管进行了大量的研究，但准晶体及其近似物的表面性质尚未完全了解。本文以buckminsterfullerene （C60 fullerene）为探针，测试了近似Al13Fe4的准晶（010）表面的吸附性能。利用第一性原理计算，我们系统地探索了17个不同的吸附位点，并确定了几个能量有利的构型。我们的分析表明，C60分子与表面的对称匹配是控制相互作用强度的关键参数。此外，表面铝原子在稳定吸附中起着至关重要的作用。通过与Al13Co4（100）表面的对比研究，可以发现两者在总体相互作用趋势上存在相似性，但由于表面亚结构的不同，两者之间存在明显差异。这些发现强调了原子组成和局部几何对称在分子-金属间表面相互作用中的重要性。

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

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.