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Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex

Authors: Nguyen, Duc Tho
Nguyen, Thuy Trang
Hoang, Nam Nhat
Keywords: Molecular magnet;DFT;Electronic structure
Issue Date: 2012
Publisher: H. : ĐHQGHN
Series/Report no.: Vol. 28;No. 1 (2012)
Abstract: 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.
Description: p. 26-31
ISSN: 2588-1124
Appears in Collections:Mathematics and Physics

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