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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/15358

Title: New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
Authors: Ichibha, Tom
Hou, Zhufeng
Hongo, Kenta
Maezono, Ryo
Keywords: Quantum Monte Carlo
DFT
Iron(II) Phthalocyanine
Excited states
Issue Date: 2017-05-17
Publisher: Springer Nature
Magazine name: Scientific Reports
Volume: 7
Start page: Article number: 2011
DOI: 10.1038/s41598-017-01668-6
Abstract: We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under D_<4h> symmetry, considering some fixed nodes generated from different methods. They predict A_<2g> ground state consistently, supporting preceding DFT studies, with confidence overcoming the ambiguity about exchange-correlation (XC) functionals. By comparing DMC with several XC, we clarified the importance of the short-range exchange to describe the relative stability. We examined why the predicted A_<2g> is excluded from possible ground states in the recent ligand field based model. Simplified assumptions made in the superposition model are identified to give unreasonably less energy gain for A_<2g> when compared with the reality. The state is found to have possible reasons for the stabilization, reducing the occupations from an unstable anti-bonding orbital, avoiding double occupation of a spatially localized orbital, and gaining exchange energy by putting a triplet spin pair in degenerate orbitals.
Rights: Copyright (C) 2017 Authors. Tom Ichibha, Zhufeng Hou, Kenta Hongo, and Ryo Maezono, Scientific Reports, 7, 2017, Article number: 2011. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
URI: http://hdl.handle.net/10119/15358
Material Type: publisher
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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