Density functional theory investigation of one-dimensional organic-metallic multiple-decked sandwich model
College of Science
Shinku/Journal of the Vacuum Society of Japan
We investigate electric and magnetic properties of a benzene-iron complex chain [Fe(C6H6)]∞. By performing first principles calculation based on the spin-polarized density functional theory, we find that this system shows semiconducting behavior having magnetic moment. We also show that this system is stable due to the Fe atom.
Digitial Object Identifier (DOI)
Rahman, M., Muhida, R., Diño, W., Nakanishi, H., & Kasai, H. (2005). Density functional theory investigation of one-dimensional organic-metallic multiple-decked sandwich model. Shinku/Journal of the Vacuum Society of Japan, 48 (3), 232-234. https://doi.org/10.3131/jvsj.48.232
Organometallic compounds—Magnetic properties; Organometallic compounds—Electric properties; Density functionals