期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 1, 页码 989-994出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b12022
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资金
- NSFC [21573204, 21421063]
- MOST [2016YFA0200602]
- Fundamental Research Funds for the Central Universities
- National Program for Support of Top-notch Young Professional
- CAS Interdisciplinary Innovation Team
- Super Computer Center of USTCSCC and SCCAS
A family of one-dimensional (1D) pi-d conjugated coordination polymers (CPs) with diverse magnetic properties are reported on the basis of first-principles calculations and coordinative assembly of metal (TM = Cr, Mn, Fe, Co, Ni, and Cu) and 1,2,4,5-benzenetetramine (BTA). Our calculations show that 1D TM-BTA are semiconductors, and Mn-, Fe-, and Co-BTA have ferromagnetic ground states. In particular, Mn- and Fe-BTA are bipolar magnetic semiconductors, which can be turned into half metals with controlled spin-polarization orientation via carrier doping. The long-range superexchange interaction between metal's d and BTA's pi orbitals is responsible for tunable ferromagnetism with large magnetic anisotropic energy. The Born-Oppenheimer molecular dynamic simulation demonstrates that TM-BTA retains their lattice structures at temperature of 800 K. The ambipolar half-metallicity endows TM-BTA potential applicability in nanoscale spintronics.
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