基于密度泛函理论研究Ag-Co团簇的结构、电子和光学性能  

Study on the structural,electronic and optical properties of the Ag-Co clusters based on density functional theory

作　　者：李维银[1] 尚瑞咏 王春勇 张永莉 LI Wei-Yin;SHANG Rui-Yong;WANG Chun-Yong;ZHANG Yong-Li(School of Electrical and Information Engineering,Key Laboratory of Physics and Photoelectric Information Functional Materials,Microelectronics and Solid-State Electronics Device Research Center,North Minzu University,Yinchuan 750021,China)

机构地区：[1]北方民族大学电气信息工程学院物理与光电信息功能材料重点实验室微电子与固体电子器件研究中心,银川750021

出　　处：《原子与分子物理学报》2025年第2期63-69,共7页Journal of Atomic and Molecular Physics

基　　金：宁夏自然科学基金(2022AAC03267,2023AAC03318);国家自然科学基金(11764001);北方民族大学高层次人才项目(2019BGGZ08);宁夏新型固体电子材料与器件研究创新团队(2020CXTDLX12);北方民族大学科研项目(2022XYZDX03)。

摘　　要：基于密度泛函理论研究了7个原子Ag-Co团簇结构的稳定性、电子和光学性能.研究结果表明,7个原子Ag-Co团簇的最稳定结构都是十面体结构,Co原子数量较少时,Co原子主要占据十面体的轴向位,Ag原子主要占据赤道位,随着Co原子数的增加,Co原子逐渐替换了赤道位上的Ag原子.当Co原子数增加时,Ag-Co团簇的垂直电离势、垂直电子亲能和最高占据轨道与最低未占据轨道之间的能隙整体上都呈现出下降趋势,表明电子稳定性降低;Ag-Co团簇的吸收光谱整体出现了红移,吸收峰的强度逐渐减弱,吸收谱的宽度变窄.The structural,electronic and optical properties of the seven-atom Ag-Co clusters were investigated using density functional theory.The results show that the most stable structures of the seven-atom Ag-Co clusters are decahedral structures.When the number of Co atoms is few,Co atoms mainly occupy the axial positions of the decahedron,and Ag atoms mainly occupy the equatorial positions.With the increase of the number of Co atoms,Co atoms gradually replace the Ag atoms in the equatorial positions.When the number of Co atoms increases,the vertical ionization potential,the vertical electron affinity,and the energy gap between energy of highest occupied molecular orbital and energy of lowest unoccupied molecular orbital of Ag-Co cluster show a decreasing trend,respectively,indicating that the electronic stabilities of Ag-Co clusters decrease;the absorption spectra of Ag-Co clusters are red-shifted,the intensity of the absorption peak gradually decreases,and the widths of the absorption spectra shrink.

关 键 词：银钴团簇 几何结构 电子性能 光学性能 

分 类 号：TB34[一般工业技术—材料科学与工程]