二维单层金(Au)-金的DFT计算研究

IF 3.9 Q3 PHYSICS, CONDENSED MATTER

Computational Condensed Matter Pub Date : 2025-09-02 DOI:10.1016/j.cocom.2025.e01132

K. Iyakutti , Rence P. Reji , R. Rajeswarapalanichamy , Y. Kawazoe

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引用次数: 0

摘要

继石墨烯之后的另一个突破性发现是黄金（Kashiwaya et al., 2024）。它加入了新型二维材料的行列。它是第一个稳定的单层金属薄片，有望带来像石墨烯这样的新物理学。本文对金及其双分子层的结构性质进行了设计和研究。金的能带结构具有预测多种应用的新特点。作为第一步，研究了H2与金的相互作用。H2在金表面发生非解离吸附，这在金属表面是不常见的。与石墨烯双分子层不同，金双分子层是一种准二维材料，具有许多有趣的特性。

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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DFT based computational investigation of 2D monolayer gold (Au)-the goldene

Another groundbreaking discovery after graphene is goldene (Kashiwaya et al., 2024). It joins the list of novel 2D materials. It is the first stable monolayer metal sheet and expected to bring in new physics like graphene. Here we have designed and studied the structural properties of goldene and its bilayer. The band structure of goldene has new features forecasting multiple applications. As a first step the interaction of H₂ with goldene is investigated. The H₂ undergoes non-dissociative adsorption on the surface of goldene, which is unusual for a metallic surface. Unlike graphene bilayer goldene bilayer turns out to be a quasi 2D material harbouring many interesting properties.

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