Liu Peng-Bo, Guo Jing-Jing, Chen Yi-Sha, Zhao Hui-Yan, Wang Jing, Liu Ying
Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University Shijiazhuang 050024 Hebei China
National Key Laboratory for Materials Simulation and Design Beijing 100083 China.
RSC Adv. 2024 Nov 6;14(48):35553-35558. doi: 10.1039/d4ra07046a. eCollection 2024 Nov 4.
The C fullerene, renowned for its soccer ball-like high-symmetry configuration, has attracted extensive interest. As research on C progresses, the synthesis of diverse C derivatives and the exploration of embedding varying numbers of atoms within the carbon cage, ranging from singular atoms to entire molecules, have emerged. This trend has prompted investigations into potential high-symmetry structures formed by incorporating main group or transition metal elements. This study presents a detailed analysis of a three-layer Ag@Mg@Ag structure, featuring a Mg icosahedron enclosed within an Ag dodecahedron with a singular Ag atom at its core. Employing density-functional theory, the structure underwent comprehensive scrutiny, including energy minimization resulting in the adoption of a symmetry, and subsequent evaluation of stability vibrational frequency analysis and molecular dynamics simulations. The electronic structures and bonding characteristics of this three-layer Ag@Mg@Ag architecture were explored through electron density analysis, density of states, and adaptive natural density partitioning analysis. Considering structural stability, the proposed three-layer Ag@Mg@Ag structure exhibits promise as a novel constituent in the construction of other nano-materials.
以其足球状高对称构型而闻名的C富勒烯引起了广泛关注。随着对C的研究进展，合成各种C衍生物以及探索在碳笼内嵌入从单个原子到整个分子等不同数量原子的工作已经出现。这一趋势促使人们对通过掺入主族或过渡金属元素形成的潜在高对称结构进行研究。本研究对一种三层Ag@Mg@Ag结构进行了详细分析，该结构的特点是一个Mg二十面体被包裹在一个Ag十二面体内，且其核心有一个单个的Ag原子。利用密度泛函理论，对该结构进行了全面审查，包括能量最小化从而采用一种对称性，以及随后对稳定性的评估、振动频率分析和分子动力学模拟。通过电子密度分析、态密度和自适应自然密度分区分析，探索了这种三层Ag@Mg@Ag结构的电子结构和键合特性。考虑到结构稳定性，所提出的三层Ag@Mg@Ag结构有望成为构建其他纳米材料的一种新型成分。
