Research PapersNo Access

Structure determination of ${({Fe}_{3} O_{4})}_{n}^{+} (n = 1 - 3)$ clusters via DFT

State Key Laboratory of Coal Disaster Dynamics and Control, Department of Applied Physics, Chongqing University, Chongqing 400044, China

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Congzhong Cai

State Key Laboratory of Coal Disaster Dynamics and Control, Department of Applied Physics, Chongqing University, Chongqing 400044, China

E-mail Address: caiczh@gmail.com

Corresponding author.

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Chengjun Zhao

State Key Laboratory of Coal Disaster Dynamics and Control, Department of Applied Physics, Chongqing University, Chongqing 400044, China

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, and

Yonghong Gu

State Key Laboratory of Coal Disaster Dynamics and Control, Department of Applied Physics, Chongqing University, Chongqing 400044, China

Chongqing Key Laboratory on Optoelectronic Functional Materials, Chongqing 401331, China

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https://doi.org/10.1142/S0217984916502390Cited by:18 (Source: Crossref)

Abstract

In virtue of the particle swarm optimization (PSO) algorithm, the global minimum candidate structures with the lowest energy for ${({Fe}_{3} O_{4})}_{n} (n = 1 - 3)$ clusters were obtained by first-principles structural searches. The geometric structures and spin configurations of three cationic ${({Fe}_{3} O_{4})}_{n}^{+} (n = 1 - 3)$ clusters have been identified for the first time by comparing the experimental IR spectra with the calculated results from density functional theory by using different exchange-correlation functionals. It is found that the lowest energy structures of these clusters are of a shape of hat, boat and tower, respectively, with a ferrimagnetic arrangement of spins, and M06L functional is more suitable for ${Fe}_{3} O_{4}$ clusters than other ones.

Keywords:

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