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First-Principles Study on Magnetism of Manganese Dithiolene-Diamine and Dihydroxyl-Diamine Nanosheets
李斌
作者单位E-mail
李斌 中国科学技术大学合肥微尺度物质科学国家实验室 libin@mail.ustc.edu.cn 
摘要:
We perform first-principles simulations on a type of two-dimensional metal-organic nanosheet derived from the recently reported manganese bis-dithiolene Mn3C12S12 [Nanoscale, 2013, 5, 10404] and manganese bis-diamine Mn3C12N12H12 [ChemPhysChem, 2015, 16, 614] monolayers. By coordinating chalcogen (S or O) atoms and -NH- group to Mn atoms with trans- or cis-structures and preserved space inversion symmetry, four configurations of this type of nanosheet are obtained: trans- manganese dithiolene-diamine Mn3(C6S3N3H3)2, cis- manganese dithiolene-diamine Mn3(C6S6)(C6N6H6), trans- manganese dihydroxyl-diamine Mn3(C6O3N3H3)2, and cis- manganese dihydroxyl-diamine Mn3(C6O6)(C6N6H6). The geometric configuration, electronic structure and magnetic properties of these metal-organic nanosheets are systematically explored by density functional calculations. The calculation results show that the Mn3(C6S3N3H3)2, Mn3(C6O3N3H3)2 and Mn3(C6O6)(C6N6H6) nanosheets exhibit half-metallicity and display stronger ferromagnetism with Curie transition temperatures near and even beyond room temperature, and the Mn3(C6S6)(C6N6H6) nanosheet is a semiconductor with small energy gap and spin frustration ground state. The mechanisms for the above properties, especially influences of different groups (atoms) substitution and coordination style on the magnetism of the nanosheet, are also discussed. The predicted two-dimensional metal-organic nanosheets have great promise for the future spintronics applications.
关键词:  metal-organic nanosheet, density functional calculation, half-metallicity, ferromagnetism
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First-Principles Study on Magnetism of Manganese Dithiolene-Diamine and Dihydroxyl-Diamine Nanosheets
李斌
Abstract:
We perform first-principles simulations on a type of two-dimensional metal-organic nanosheet derived from the recently reported manganese bis-dithiolene Mn3C12S12 [Nanoscale, 2013, 5, 10404] and manganese bis-diamine Mn3C12N12H12 [ChemPhysChem, 2015, 16, 614] monolayers. By coordinating chalcogen (S or O) atoms and -NH- group to Mn atoms with trans- or cis-structures and preserved space inversion symmetry, four configurations of this type of nanosheet are obtained: trans- manganese dithiolene-diamine Mn3(C6S3N3H3)2, cis- manganese dithiolene-diamine Mn3(C6S6)(C6N6H6), trans- manganese dihydroxyl-diamine Mn3(C6O3N3H3)2, and cis- manganese dihydroxyl-diamine Mn3(C6O6)(C6N6H6). The geometric configuration, electronic structure and magnetic properties of these metal-organic nanosheets are systematically explored by density functional calculations. The calculation results show that the Mn3(C6S3N3H3)2, Mn3(C6O3N3H3)2 and Mn3(C6O6)(C6N6H6) nanosheets exhibit half-metallicity and display stronger ferromagnetism with Curie transition temperatures near and even beyond room temperature, and the Mn3(C6S6)(C6N6H6) nanosheet is a semiconductor with small energy gap and spin frustration ground state. The mechanisms for the above properties, especially influences of different groups (atoms) substitution and coordination style on the magnetism of the nanosheet, are also discussed. The predicted two-dimensional metal-organic nanosheets have great promise for the future spintronics applications.
Key words:  metal-organic nanosheet, density functional calculation, half-metallicity, ferromagnetism