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...

Full description

Saved in:
Bibliographic Details
Main Authors: Nguyen, Duc Tho, Nguyen, Thuy Trang, Hoang, Nam Nhat
Format: Article
Language:English
Published: H. : ĐHQGHN 2017
Subjects:
DFT
Online Access:http://repository.vnu.edu.vn/handle/VNU_123/56354
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Vietnam National University, Hanoi
Language: English
Description
Summary: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.