Structure determination of (Fe3O4)n+(n = 1 − 3) clusters via DFT-Reference-Cited by-同舟云学术

Structure determination of (Fe3O4)n+(n = 1 − 3) clusters via DFT

Published:2016-07-20 Issue:19 Volume:30 Page:1650239
ISSN:0217-9849
Container-title:Modern Physics Letters B
language:en
Short-container-title:Mod. Phys. Lett. B

Author:

Li Yanhua¹,Cai Congzhong¹,Zhao Chengjun¹,Gu Yonghong¹²

Affiliation:

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

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

Abstract

In virtue of the particle swarm optimization (PSO) algorithm, the global minimum candidate structures with the lowest energy for [Formula: see text] clusters were obtained by first-principles structural searches. The geometric structures and spin configurations of three cationic [Formula: see text] 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 [Formula: see text] clusters than other ones.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217984916502390

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