Electronic Structure of a Molecular Magnet from Salicylate Based Copper Complex

• Main Authors: Nguyen, Duc Tho, Nguyen, Thuy Trang, Hoang, Nam Nhat
• 格式: Article
• 語言: English
• 出版: H. : ĐHQGHN 2017
• 主題: Molecular magnet; DFT; Electronic structure
• 在線閱讀: http://repository.vnu.edu.vn/handle/VNU_123/56354

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...