Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters

The chromium–manganese bimetallic oxide clusters CrMnO4+, CrMn2O5,6+, Cr2MnO6,7+, CrMn3O6+, Cr2Mn2O7,8+, and Cr3MnO8,9+ were synthesized in a laser ablation cluster source and characterized by infrared multiple photon dissociation spectroscopy on the corresponding weakly bound cluster–O2 complexes....

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Những tác giả chính:	Phạm, Lê Nhân, Chris N. van Dijk, Andrei Kirilyuk, Lars Goerigk, Minh Tho Nguyen, Ewald Janssens
Định dạng:	Journal article
Ngôn ngữ:	English
Được phát hành:	Nature 2021
Truy cập trực tuyến:	http://scholar.dlu.edu.vn/handle/123456789/530
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id	oai:scholar.dlu.edu.vn:123456789-530
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spelling	oai:scholar.dlu.edu.vn:123456789-5302022-08-03T23:49:46Z Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters Phạm, Lê Nhân Chris N. van Dijk Andrei Kirilyuk Lars Goerigk Minh Tho Nguyen Ewald Janssens The chromium–manganese bimetallic oxide clusters CrMnO4+, CrMn2O5,6+, Cr2MnO6,7+, CrMn3O6+, Cr2Mn2O7,8+, and Cr3MnO8,9+ were synthesized in a laser ablation cluster source and characterized by infrared multiple photon dissociation spectroscopy on the corresponding weakly bound cluster–O2 complexes. The geometric and electronic structures of CrMnO2–6+, CrxMnyO3–8+ (x,y = 2,1 and 1,2), and CrxMnyO5–10+ (x,y = 1,3, 2,2, and 3,1) were studied using density functional theory, and for certain sizes, the spectroscopic data allowed to assign the predicted structures. It is found computationally that, for a given number of metal atoms, neither the Cr:Mn ratio nor the presence of additional oxygen atoms significantly affects the geometric structures, but their magnetic properties are strongly dependent on the chemical composition. While total magnetic moments of the small CrMnOz+ (z = 2–6) clusters monotonically decrease upon addition of oxygen atoms, those of CrxMnyOz+ (x + y = 3, 4) are lower because of antiferromagnetic interactions and are less dependent on the number of oxygen atoms. The local magnetic moments of metallic sites significantly decrease with additional oxygen atoms, leading to almost quenched magnetism for the saturated oxide clusters. In general, the local magnetic moments on the Mn atoms are found to be higher than on the Cr atoms, and upon addition of oxygen, the local magnetic moments on Cr sites decrease first. 2021-08-30T04:29:04Z 2021-08-30T04:29:04Z 2020-01 Journal article Bài báo đăng trên tạp chí thuộc ISI, bao gồm book chapter http://scholar.dlu.edu.vn/handle/123456789/530 10.1021/acs.jpcc.9b10075 en ACS Publications 10.1021/acs.jpcc.9b10075 Print Edition ISSN: 1089-5639 Web Edition ISSN: 1520-5215 Nature
institution	Thư viện Trường Đại học Đà Lạt
collection	Thư viện số
language	English
description	The chromium–manganese bimetallic oxide clusters CrMnO4+, CrMn2O5,6+, Cr2MnO6,7+, CrMn3O6+, Cr2Mn2O7,8+, and Cr3MnO8,9+ were synthesized in a laser ablation cluster source and characterized by infrared multiple photon dissociation spectroscopy on the corresponding weakly bound cluster–O2 complexes. The geometric and electronic structures of CrMnO2–6+, CrxMnyO3–8+ (x,y = 2,1 and 1,2), and CrxMnyO5–10+ (x,y = 1,3, 2,2, and 3,1) were studied using density functional theory, and for certain sizes, the spectroscopic data allowed to assign the predicted structures. It is found computationally that, for a given number of metal atoms, neither the Cr:Mn ratio nor the presence of additional oxygen atoms significantly affects the geometric structures, but their magnetic properties are strongly dependent on the chemical composition. While total magnetic moments of the small CrMnOz+ (z = 2–6) clusters monotonically decrease upon addition of oxygen atoms, those of CrxMnyOz+ (x + y = 3, 4) are lower because of antiferromagnetic interactions and are less dependent on the number of oxygen atoms. The local magnetic moments of metallic sites significantly decrease with additional oxygen atoms, leading to almost quenched magnetism for the saturated oxide clusters. In general, the local magnetic moments on the Mn atoms are found to be higher than on the Cr atoms, and upon addition of oxygen, the local magnetic moments on Cr sites decrease first.
format	Journal article
author	Phạm, Lê Nhân Chris N. van Dijk Andrei Kirilyuk Lars Goerigk Minh Tho Nguyen Ewald Janssens
spellingShingle	Phạm, Lê Nhân Chris N. van Dijk Andrei Kirilyuk Lars Goerigk Minh Tho Nguyen Ewald Janssens Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters
author_facet	Phạm, Lê Nhân Chris N. van Dijk Andrei Kirilyuk Lars Goerigk Minh Tho Nguyen Ewald Janssens
author_sort	Phạm, Lê Nhân
title	Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters
title_short	Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters
title_full	Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters
title_fullStr	Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters
title_full_unstemmed	Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters
title_sort	structures and magnetism of cationic chromium–manganese bimetallic oxide clusters
publisher	Nature
publishDate	2021
url	http://scholar.dlu.edu.vn/handle/123456789/530
_version_	1768305780156530688

Structures and Magnetism of Cationic Chromium–Manganese Bimetallic Oxide Clusters

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