Spin states of zigzag-edged Möbius graphene nanoribbons from first principles

Journal of Physical Chemistry C

Volumn 112, Issue 14, 2008, Pages 5348-5351

  Jiang, De En ^a   Dai, Sheng ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMERICAN CHEMICAL SOCIETY (ACS); CARBON ATOMS; DOMAIN BOUNDARIES; FIRST PRINCIPLES; GRAPHENE NANORIBBON; GRAPHENE NANORIBBONS; LOCAL MAGNETIC MOMENTS; MAGNETIC (CE); NANORIBBONS; SINGLET GROUND STATES; SPIN STATES; SPIN-POLARIZED DENSITY-FUNCTIONAL THEORY (SP-DFT); TOTAL MAGNETIZATION;

CRYSTALLOGRAPHY; DENSITY FUNCTIONAL THEORY; FERROMAGNETISM; GROUND STATE; MAGNETIC MOMENTS; MAGNETIC STRUCTURE; MAGNETISM; MAGNETIZATION; MAGNETS; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; TOPOLOGY;

MAGNETIC DOMAINS;

EID: 47149088270     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp711660k     Document Type: Article

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40. 2> for the triplet of a zigzag-edged Möbius graphene nanoribbon (N = 2, L = 15) using the Gaussian 03 program (Frisch, M. J.; et al, Gaussian 03, Revision D.02; Gaussian, Inc.: Wallingford, CT, 2004). We obtained 2.11, which is close to the expected value of 2 for a triplet.