Special Section on Fundamental and Applied Nanoelectromagnetics

Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations

[+] Author Affiliations
Nikolai A. Poklonski

Belarusian State University, pr. Nezavisimosti 4, Minsk 220030, Belarus

Eugene F. Kislyakov

Belarusian State University, pr. Nezavisimosti 4, Minsk 220030, Belarus

Sergey A. Vyrko

Belarusian State University, pr. Nezavisimosti 4, Minsk 220030, Belarus

Oleg N. Bubel’

Belarusian State University, pr. Nezavisimosti 4, Minsk 220030, Belarus

Sergey V. Ratkevich

Belarusian State University, pr. Nezavisimosti 4, Minsk 220030, Belarus

J. Nanophoton. 6(1), 061712 (Oct 29, 2012). doi:10.1117/1.JNP.6.061712
History: Received August 6, 2012; Revised October 3, 2012; Accepted October 9, 2012
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Abstract.  Quantum-chemical semi-empirical molecular-orbital calculations of zigzag graphene nanoribbons (nzGNRs) were done for the number of zigzag carbon chains n=4 and 10. The antiferromagnetic (AFM) nature of zGNRs’ ground state was confirmed. The energy difference between AFM and ferromagnetic (FM) states was calculated, and dimerization patterns of their chemical bond lengths were elucidated. The electron energy band structure calculations show that narrow nanoribbon (4 zGNR) is semiconducting in both AFM and FM states. For wider nanoribbon (10 zGNR), the AFM state is semiconducting (0.1eV band gap), whereas the FM state is half-metallic (electrical conduction with only one spin orientation).

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© 2012 Society of Photo-Optical Instrumentation Engineers

Citation

Nikolai A. Poklonski ; Eugene F. Kislyakov ; Sergey A. Vyrko ; Oleg N. Bubel’ and Sergey V. Ratkevich
"Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations", J. Nanophoton. 6(1), 061712 (Oct 29, 2012). ; http://dx.doi.org/10.1117/1.JNP.6.061712


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