Abstract
The structure, electronic, magnetic properties of Si(n)Mn clusters up to n=15 are systematically investigated using the density functional theory within the generalized gradient approximation. In the most stable configurations of Si(n)Mn clusters, the equilibrium site of Mn atom gradually moves from convex, to a surface, and to a concave site as the number of Si atoms varying from 1 to 15. Starting from n=11, the Mn atom completely falls into the center of the Si outer frame, forming Mn-encapsulated Si cages. Maximum peaks of second-order energy difference are found at n=6, 8, 10, and 12, indicating that these clusters possess relatively higher stability. The electronic structures and magnetic properties of Si(n)Mn clusters are discussed. The magnetic moment of Si(n)Mn clusters mainly is located on Mn atom. The 3d electrons in Mn atom play a dominant role in the determination of the magnetism of Mn atom in Si(n)Mn clusters. Furthermore, the moment of Mn atom in Si(n)Mn clusters exhibits oscillatory behavior and are quenched at n>7 except for n=12, mainly due to the charge transfer, strong hybridization between Mn 4s, 3d, 4p and Si 3s, 3p states.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
