Electronic and magnetic properties of C-adsorbed graphene: a first-principles study

Journal Article · Fri Oct 07 04:00:00 EDT 2011 · Physical Chemistry Chemical Physics. PCCP, 13(37):16574-16578

DOI:https://doi.org/10.1039/C1CP20482C· OSTI ID:1062518

Zhou, Yungang; Wang, Zhiguo; Yang, Ping; Zu, Xiaotao; Xiao, Hai Yan; Sun, Xin; Khaleel, Mohammad A; Gao, Fei

Using density functional theory, we consider the adsorption of C on graphene, which gives rise to many interesting phenomena. A single-C at the bridge site shows a clearly covalent-bond feature with graphene, in which the metallic state occurs and a magnetic moment of 0.36 mB was determined. For both-sided adsorption, the magnetic moment is remarkably larger than that in one-sided adsorption, and increases with concentration up to a coverage of 12.5%. High spin polarization obtained at the Fermi level indicates a high degree of passage of preferred spin, which is important for developing spin filters.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1062518
• Report Number(s): PNNL-SA-83239; 39891; KC0201020
• Journal Information: Physical Chemistry Chemical Physics. PCCP, 13(37):16574-16578, Journal Name: Physical Chemistry Chemical Physics. PCCP, 13(37):16574-16578
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory