TITLE

Quenching of local magnetic moment in oxygen adsorbed graphene nanoribbons

AUTHOR(S)
Veiga, R. G. A.; Miwa, R. H.; Srivastava, G. P.
PUB. DATE
May 2008
SOURCE
Journal of Chemical Physics;5/28/2008, Vol. 128 Issue 20, p201101
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The electronic and magnetic properties of oxidized zigzag and armchair graphene nanoribbons, with hydrogen passivated edges, have been investigated from ab initio pseudopotential calculations within the density functional scheme. The oxygen molecule in its triplet state is adsorbed most stably at the edge of a zigzag nanoribbon. The Stoner metallic behavior of the ferromagnetic nanoribbons and the Slater insulating (ground state) behavior of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. The formation of a spin-paired C–O bond drastically reduces the local atomic magnetic moment of carbon at the edge of the ferromagnetic zigzag ribbon.
ACCESSION #
32509585

 

Related Articles

  • Surface adsorption phase diagram of O/Ni(110) system: An ab initio atomistic thermodynamics investigation. Wei-Bing Zhang; Bi-Yu Tang // Applied Physics Letters;3/2/2009, Vol. 94 Issue 9, pN.PAG 

    Based on ab initio atomistic thermodynamics model, the surface adsorption diagram of O/Ni(110) system over a wide range of temperature and pressure conditions has been determined. Different surface phases including oxygen adsorption on reconstructed and unreconstructed substrates are considered....

  • A reaction pathway for water adsorption on Si(100)(2×1). Lelis-Sousa, R.; Caldas, M. J. // AIP Conference Proceedings;1/4/2010, Vol. 1199 Issue 1, p9 

    We present ab initio investigations for the reaction pathway between gas phase water and the Si(100)(2×1) surface. The results indicate that there is no barrier for adsorption and that the mechanism of dissociation occurs by molecular physisorption. However, the chemisorption process is very...

  • Energy level alignment at Co/AlOx/pentacene interfaces. Popinciuc, M.; Jonkman, H. T.; van Wees, B. J. // Journal of Applied Physics;5/1/2007, Vol. 101 Issue 9, p093701 

    X-ray and ultraviolet photoemission spectroscopy (XPS and UPS) experiments were performed in order to study the energy level alignment and electronic structure at Co/AlOx/pentacene interfaces as a function of the aluminum oxide (AlOx) tunnel barrier thickness and the oxidation state of Co. XPS...

  • High resolution and low-temperature photoelectron spectroscopy of an oxygen-linked fullerene dimer dianion: C120O2-. Xue-Bin Wang; Matheis, Katerina; Ioffe, Ilya N.; Goryunkov, Alexey A.; Jie Yang; Kappes, Manfred M.; Lai-Sheng Wang // Journal of Chemical Physics;3/21/2008, Vol. 128 Issue 11, p114307 

    C120O comprises two C60 cages linked by a furan ring and is formed by reactions of C60O and C60. We have produced doubly charged anions of this fullerene dimer (C120O2-) and studied its electronic structure and stability using photoelectron spectroscopy and theoretical calculations. High...

  • Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study. Ziyu Hu; Yu Yang; Bo Sun; Xiaohong Shao; Wenchuan Wang; Ping Zhang // Journal of Chemical Physics;1/14/2010, Vol. 132 Issue 2, p024703 

    Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and penetration energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms at different coverages, all the adsorption energies...

  • Semiconducting nature of the oxygen-adsorbed graphene sheet. Ito, Jun; Nakamura, Jun; Natori, Akiko // Journal of Applied Physics;Jun2008, Vol. 103 Issue 11, p113712 

    Structural and electronic properties for oxygen-adsorbed graphene sheets have been explored using first-principles total-energy calculations within the local density functional theory. A finite energy gap emerges for the oxygen-adsorbed graphene and its value increases with the ratio of O/C, as...

  • Experimental studies of the process of adsorption deposition of xenon during its low-temperature extraction from tail streams of air-fractionating plants. Arkharov, A. M.; Savinov, M. Yu.; Bondarenko, V. L.; Kolpakov, M. Yu.; Vorotyntsev, V. B. // Chemical & Petroleum Engineering;Jul2007, Vol. 43 Issue 7/8, p474 

    Results of laboratory bench studies of the dynamics of low-temperature adsorption of xenon from the starting mixture resembling what is called “dirty oxygen” on four types of domestic industrial sorbents are reported. The purpose of these studies was to get data required for...

  • A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces. Rimola, Albert; Ugliengo, Piero // Journal of Chemical Physics;5/28/2008, Vol. 128 Issue 20, p204702 

    The reactivity of the strained (SiO)2-four atom ring defect at the silica surfaces has been studied in a cluster approach adopting the ONIOM2[B3LYP/6-31+G(d,p):MNDO] method to compute the ring opening reaction by interaction with H2O and NH3. The vibrational “fingerprints” of the...

  • Surface and adsorption properties of α-tricalcium phosphate. Xilin Yin; Stott, M. J. // Journal of Chemical Physics;3/28/2006, Vol. 124 Issue 12, p124701 

    The interaction between bone replacement bioceramic materials and the body will take place at the surface of the material. In the present ab initio study, we have investigated surfaces of biologically important α-tricalcium phosphate (TCP) and adsorption of biological species including a Ca...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics