Journal
PHYSICA SCRIPTA
Volume 87, Issue 4, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0031-8949/87/04/045701
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [11074069, 61176116]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20120161130003]
- Hunan Provincial Science and Technology Project of China [2012FJ4121]
- Aid program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province
- Natural Science Foundation of Hunan Provincince of China [11JJ6063]
- Youth Science Foundation of Hengyang Normal University of China [12A22]
- Construct Program for Key Disciplines in Hunan Province
Ask authors/readers for more resources
The electronic structures and magnetic properties of triple-decker Gd-phthalocyanine have been studied by using the HSE06 hybrid function method. The results show that triple-decker Gd-phthalocyanine is a small band gap semiconductor. Ferromagnetic coupling is unstable in neutral triple-decker Gd-phthalocyanine due to the small energy difference between the ferromagnetic and antiferromagnetic state. Additional electrons can enhance the energy difference; the largest for triple-decker Gd-phthalocyanine is 0.062 eV with two additional electrons per phthalocyanine ring. A larger energy difference can result in stable ferromagnetic coupling in triple-decker Gd-phthalocyanine. Analysis of the wave function distribution and electron density difference shows that the additional electrons will occupy the innermost conjugate ring. The innermost conjugate ring is filled by the additional two electrons per phthalocyanine ring. The more electrons that occupy the innermost conjugate ring, the more enhanced the p(z)-f exchange interaction is, which is the reason for the ferromagnetic coupling in triple-decker Gd-phthalocyanine. Thus, the ferromagnetic coupling of triple-decker Gd-phthalocyanine with two additional electrons per phthalocyanine ring is the most stable. The ferromagnetism of triple-decker Gd-phthalocyanine that is enhanced by the additional electrons has potential applications in organic spintronics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available