First-principle calculations on small iron clusters and iron nitride molecules encapsulated in the C 32 cages
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ORIGINAL RESEARCH
First-principle calculations on small iron clusters and iron nitride molecules encapsulated in the C32 cages Zhen Zhao 1
&
Zhi Li 2
Received: 15 June 2020 / Accepted: 6 July 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The structures and magnetic and electronic attributes of the Fen + 1@C32 and FenN@C32 (n = 1–3) clusters have been investigated by the PBE function. The results indicate that the Fe atoms prefer to occupy the center of a hexagonal C ring while the N atoms prefer to occupy the C–C bridge site. There is not enough space inside the C32 cages to embed larger Fen + 1 or FenN clusters by the binding energies. The FenN@C32 clusters are more structurally stable than the corresponding Fen + 1@C32 clusters by the embedding energies. The Fe@C32, Fe4@C32, N@C32 and Fe3N@C32 clusters are more kinetically stable than their neighbors by the HOMO-LUMO gaps. The spin polarization of the Fen + 1@C32 and FenN@C32 clusters is completely degraded to zero by the C32 coating. The N atoms for the FenN@C32 clusters accept electrons from the Fe and C atoms. Keywords FenN@C32 clusters . First-principle . Electronic properties . Magnetic properties
Introduction Fullerenes as a kind of typical nanoparticles have been extensively studied [1]. Specially small fullerenes which contain the fused pentagons have special dangling bonds instead of the regular π states [2, 3]. C32 is a typical representative of small C fullerenes which has been confirmed by the anion photoelectron spectroscopy [4]. C32 is a non-classical fullerene because it contains other rings besides pentagons and hexagons [5, 6]. It is very important to understand the general stability of the tetragonal rings of smaller fullerenes [7]. Chang et al. [8] have calculated the structures and electronic characteristics of C32 at the B3LYP/6-31G* level. C32 can encapsulate atoms, ions, and molecules to build complexes [9]. Tang et al. [10] have calculated the configurations of C32Xn (X = H and Cl) by using density functional theory (DFT). Ravinder et al. [9] have calculated Na+ and F− ions to be encapsulated in C32 fullerene. Non-covalent interaction is crucial to stabilize complexes
* Zhen Zhao [email protected] 1
School of Chemistry and Life Science, Anshan Normal University, Anshan 114007, People’s Republic of China
2
School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, People’s Republic of China
[11]. Transition metal (TM) atom encapsulating will adjust the magnetic properties and modify the catalytical characteristics of C32 fullerene [12, 13], while C32 shell will shield the magnetic effects [14]. Garg et al. [15] have calculated the magnetic attributes of the TM@C32 (TM = Ti-Cu) by using spin-polarized DFT. Lin et al. [16] have calculated certain 14 period metal atoms embedded inside C32 by using HF method. Iron nitrides encapsulated in the C cages as novel anode materials maintain high volumetric capacity, stable cycling performance, excellent rate p
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