Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex
The electronic structure of the metallo-organic compound Cu(SA)2(2-PM)2 (2-PM is 2-pyridylmethanol) is presented. The calculation was performed using the Density Functional Theory with unrestricted spin polarized model and large wave function basis sets which include the polarized and diffuse functi...
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oai:112.137.131.14:VNU_123-563542018-07-10T10:01:19Z Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex Nguyen, Duc Tho Nguyen, Thuy Trang Hoang, Nam Nhat Molecular magnet DFT Electronic structure The electronic structure of the metallo-organic compound Cu(SA)2(2-PM)2 (2-PM is 2-pyridylmethanol) is presented. The calculation was performed using the Density Functional Theory with unrestricted spin polarized model and large wave function basis sets which include the polarized and diffuse functions. The single point energy calculation for the isolated molecule gave the HOMO-LUMO separation of 3.8 eV and the LDA+U band structure calculation showed the band gap of only 0.38 eV. The calculated magnetic moment per molecule is comparable to the experimentally observed value. 2017-08-10T07:52:20Z 2017-08-10T07:52:20Z 2012 Article Nguyen, D. T., Nguyen, T. T., Hoang, N. N.(2012). Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex. VNU Journal of Science, Mathematics - Physics Vol. 28, No. 1, 26-31. 2588-1124 http://repository.vnu.edu.vn/handle/VNU_123/56354 en VNU Journal of Science, Mathematics - Physics application/pdf H. : ĐHQGHN |
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Molecular magnet DFT Electronic structure Nguyen, Duc Tho Nguyen, Thuy Trang Hoang, Nam Nhat Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex |
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The electronic structure of the metallo-organic compound Cu(SA)2(2-PM)2 (2-PM is 2-pyridylmethanol) is presented. The calculation was performed using the Density Functional Theory with unrestricted spin polarized model and large wave function basis sets which include the polarized and diffuse functions. The single point energy calculation for the isolated molecule gave the HOMO-LUMO separation of 3.8 eV and the LDA+U band structure calculation showed the band gap of only 0.38 eV. The calculated magnetic moment per molecule is comparable to the experimentally observed value. |
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Article |
author |
Nguyen, Duc Tho Nguyen, Thuy Trang Hoang, Nam Nhat |
author_facet |
Nguyen, Duc Tho Nguyen, Thuy Trang Hoang, Nam Nhat |
author_sort |
Nguyen, Duc Tho |
title |
Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex |
title_short |
Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex |
title_full |
Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex |
title_fullStr |
Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex |
title_full_unstemmed |
Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex |
title_sort |
electronic structure of a molecular magnet from salicylate based copper complex |
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H. : ĐHQGHN |
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2017 |
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http://repository.vnu.edu.vn/handle/VNU_123/56354 |
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