Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study

Abstract Dirhenium halide dianions received considerable attention in past decades due to the unusual metal–metal quadruple bond. The systematic structural evolution of dirhenium halide clusters has not been sufficiently studied and hence is not well-understood. In this work, we report an in-depth i...

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Autores principales:	Li Huan Zhang, Xin Xin Xia, Wei Guo Sun, Cheng Lu, Xiao Yu Kuang, Bo Le Chen, George Maroulis
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d0083ee9103e4a1786ed3f1d994001be
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spelling	oai:doaj.org-article:d0083ee9103e4a1786ed3f1d994001be2021-12-02T15:09:03ZProbing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study10.1038/s41598-018-25027-12045-2322https://doaj.org/article/d0083ee9103e4a1786ed3f1d994001be2018-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-25027-1https://doaj.org/toc/2045-2322Abstract Dirhenium halide dianions received considerable attention in past decades due to the unusual metal–metal quadruple bond. The systematic structural evolution of dirhenium halide clusters has not been sufficiently studied and hence is not well-understood. In this work, we report an in-depth investigation on the structures and electronic properties of doubly charged dirhenium halide clusters Re2X8 2− (X = F, Cl, Br, I). Our computational efforts rely on the well-tested unbiased CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method combined with density functional theory calculations. We find that all ground-state Re2X8 2− clusters have cube-like structures of D 4h symmetry with two Re atoms encapsulated in halogen framework. The reasonable agreement between the simulated and experimental photoelectron spectrum of the Re2Cl8 2− cluster supports strongly the reliability of our computational strategy. The chemical bonding analysis reveals that the δ bond is the pivotal factor for the ground-state Re2X8 2− (X = F, Cl, Br, I) clusters to maintain D 4h symmetric cube-like structures, and the enhanced stability of Re2Cl8 2− is mainly attributed to the chemical bonding of 5d orbital of Re atoms and 3p orbital of Cl atoms.Li Huan ZhangXin Xin XiaWei Guo SunCheng LuXiao Yu KuangBo Le ChenGeorge MaroulisNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Li Huan Zhang Xin Xin Xia Wei Guo Sun Cheng Lu Xiao Yu Kuang Bo Le Chen George Maroulis Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
description	Abstract Dirhenium halide dianions received considerable attention in past decades due to the unusual metal–metal quadruple bond. The systematic structural evolution of dirhenium halide clusters has not been sufficiently studied and hence is not well-understood. In this work, we report an in-depth investigation on the structures and electronic properties of doubly charged dirhenium halide clusters Re2X8 2− (X = F, Cl, Br, I). Our computational efforts rely on the well-tested unbiased CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method combined with density functional theory calculations. We find that all ground-state Re2X8 2− clusters have cube-like structures of D 4h symmetry with two Re atoms encapsulated in halogen framework. The reasonable agreement between the simulated and experimental photoelectron spectrum of the Re2Cl8 2− cluster supports strongly the reliability of our computational strategy. The chemical bonding analysis reveals that the δ bond is the pivotal factor for the ground-state Re2X8 2− (X = F, Cl, Br, I) clusters to maintain D 4h symmetric cube-like structures, and the enhanced stability of Re2Cl8 2− is mainly attributed to the chemical bonding of 5d orbital of Re atoms and 3p orbital of Cl atoms.
format	article
author	Li Huan Zhang Xin Xin Xia Wei Guo Sun Cheng Lu Xiao Yu Kuang Bo Le Chen George Maroulis
author_facet	Li Huan Zhang Xin Xin Xia Wei Guo Sun Cheng Lu Xiao Yu Kuang Bo Le Chen George Maroulis
author_sort	Li Huan Zhang
title	Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
title_short	Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
title_full	Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
title_fullStr	Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
title_full_unstemmed	Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
title_sort	probing the structural and electronic properties of dirhenium halide clusters: a density functional theory study
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/d0083ee9103e4a1786ed3f1d994001be
work_keys_str_mv	AT lihuanzhang probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy AT xinxinxia probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy AT weiguosun probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy AT chenglu probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy AT xiaoyukuang probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy AT bolechen probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy AT georgemaroulis probingthestructuralandelectronicpropertiesofdirheniumhalideclustersadensityfunctionaltheorystudy
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Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study

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