Density Functional Theory Study on Structural, Electronic, Magnetic, and Optical Properties of Au, Cu, Cr, Mn, Co, Ni, and Fe Atoms Doped 13-Atom Silver Clusters

Author:

Li Weiyin123ORCID,Shang Ruiyong123,Lei Yuxi123,Liu Yaxing4,Ma Chao123

Affiliation:

1. School of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, P. R. China

2. Key Laboratory of Physics and Photoelectric Information Functional Materials, North Minzu University, Yinchuan 750021, P. R. China

3. Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, P. R. China

4. School of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China

Abstract

The structural, electronic, magnetic, and optical properties of Au, Cu, Cr, Mn, Co, Ni, and Fe atoms doped 13-atom silver clusters were investigated by the density functional theory (DFT) in the theoretical frame of the generalized gradient approximation (GGA) exchange-collection function. The results show that all the ground state structures of Au, Cu, Cr, Mn, Co, Ni, and Fe atoms doped 13-atom silver clusters are icosahedral, respectively. The Au atom doped on the surface of Ag[Formula: see text] cluster is stable, while other atoms doped in the center of Ag[Formula: see text] cluster are stable. The electronic stability order from high to small is Ag[Formula: see text]Cr1, Ag[Formula: see text]Cu1, Ag[Formula: see text]Co1, Ag[Formula: see text]Fe1, Ag[Formula: see text]Au1, Ag[Formula: see text]Mn1, Ag[Formula: see text]Ni1. Their magnetic moments are not only related to the doping atom but also the doping location of the atom. The magnetic moments of the Cu, Au, Mn, Co, Ni, Fe, and Cr atoms doped in the Ag[Formula: see text] cluster are 5.0, 3.0, 1.0, 3.0, 4.0, 2.0, and 0.0[Formula: see text][Formula: see text], respectively. Compared with the optical absorption spectrum of the Ag[Formula: see text] cluster, the Au, Cr, and Mn atoms doped the Ag[Formula: see text] cluster leading to blue shift, and the Cu, Co, Ni, and Fe atoms doped the Ag[Formula: see text] cluster resulting in red shift. These studies provide a theoretical basis on applications for clusters in electronic, magnetic, and optical devices.

Funder

Natural Science Foundation of Ningxia

National Natural Science Foundation of China

North Minzu University

Ningxia new solid electronic materials and Devices research and development innovation team

Fundamental Research Funds for the Central Universities, North Minzu University

Fundamental Research Program of Shanxi Province

Publisher

World Scientific Pub Co Pte Ltd

Subject

Condensed Matter Physics,General Materials Science

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