Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex

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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Main Authors: Nguyen, Duc Tho, Nguyen, Thuy Trang, Hoang, Nam Nhat
Format: Article
Language:English
Published: H. : ĐHQGHN 2017
Subjects:
Molecular magnet
DFT
Electronic structure
Online Access:http://repository.vnu.edu.vn/handle/VNU_123/56354
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Institution: Vietnam National University, Hanoi
Language: English
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spelling 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
institution Vietnam National University, Hanoi
building VNU Library & Information Center
country Vietnam
collection VNU Digital Repository
language English
topic Molecular magnet
DFT
Electronic structure
spellingShingle 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
description 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.
format 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
publisher H. : ĐHQGHN
publishDate 2017
url http://repository.vnu.edu.vn/handle/VNU_123/56354
_version_ 1680966595604643840

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