메뉴 건너뛰기




Volumn 2, Issue 11, 2008, Pages 2243-2249

Half-metallic zigzag carbon nanotube dots

Author keywords

Antiferromagnetic arrangement; Carbon nanotubes; Finite; Half metallic; Magnetic ordering; Spin polarization; Zigzag

Indexed keywords

ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; CHEMICAL BONDS; ELECTRIC FIELDS; ELECTRONIC PROPERTIES; MAGNETIC MATERIALS; METALLIC COMPOUNDS; METALLIC SOAPS; MOLECULAR ORBITALS; NANOCOMPOSITES; NANOTUBES; POLARIZATION; QUANTUM CHEMISTRY; SPIN DYNAMICS; SPIN POLARIZATION; STRONTIUM COMPOUNDS;

EID: 58049214028     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn8004069     Document Type: Article
Times cited : (72)

References (98)
  • 1
    • 0000088618 scopus 로고    scopus 로고
    • Disordered Magnetism at the Metal-Insulator Threshold in Nano-Graphite-Based Carbon Materials
    • Shibayama, Y.; Sato, H.; Enoki, T.; Endo, M. Disordered Magnetism at the Metal-Insulator Threshold in Nano-Graphite-Based Carbon Materials. Phys. Rev. Lett. 2000, 84, 1744-1747.
    • (2000) Phys. Rev. Lett , vol.84 , pp. 1744-1747
    • Shibayama, Y.1    Sato, H.2    Enoki, T.3    Endo, M.4
  • 9
    • 0037123571 scopus 로고    scopus 로고
    • Höhne, R.; Esquinazi, P. Can Carbon Be Ferromagnetic. Adv. Mater. 2002, 14, 753-756.
    • Höhne, R.; Esquinazi, P. Can Carbon Be Ferromagnetic. Adv. Mater. 2002, 14, 753-756.
  • 11
    • 3042780059 scopus 로고    scopus 로고
    • Magnetic Properties of Carbon Structures
    • Makarova, T. L. Magnetic Properties of Carbon Structures. Semiconductors 2004, 38, 615-638.
    • (2004) Semiconductors , vol.38 , pp. 615-638
    • Makarova, T.L.1
  • 13
    • 20344392159 scopus 로고    scopus 로고
    • Mombrú, A. W.; Pardo, H.; Faccio, R.; de Lima, O. F.; Leite, E. R.; Zanelatto, G.; Lanfredi, A. J. C.; Cardoso, C. A.; Araújo-Moreira, F. M. Multilevel Ferromagnetic Behavior of Room-Temperature Bulk Magnetic Graphite. Phys. Rev. B 2005, 71, 100404(R)-1100404(R)-4.
    • Mombrú, A. W.; Pardo, H.; Faccio, R.; de Lima, O. F.; Leite, E. R.; Zanelatto, G.; Lanfredi, A. J. C.; Cardoso, C. A.; Araújo-Moreira, F. M. Multilevel Ferromagnetic Behavior of Room-Temperature Bulk Magnetic Graphite. Phys. Rev. B 2005, 71, 100404(R)-1100404(R)-4.
  • 16
    • 34547635051 scopus 로고    scopus 로고
    • Electronic Spin Transport and Spin Precession in Single Graphene Layers at Room Temperature
    • Tombros, N.; Jozsa, C.; Popinciuc, M.; Jonkman, H. T.; van Wees, B. J. Electronic Spin Transport and Spin Precession in Single Graphene Layers at Room Temperature. Nature 2007, 448, 571-574.
    • (2007) Nature , vol.448 , pp. 571-574
    • Tombros, N.1    Jozsa, C.2    Popinciuc, M.3    Jonkman, H.T.4    van Wees, B.J.5
  • 17
    • 34548018574 scopus 로고    scopus 로고
    • Antiferromagnetic Behavior in Single-Wall Carbon Nanotubes
    • Likodimos, V.; Glenis, S.; Guskos, N.; Lin, C. L. Antiferromagnetic Behavior in Single-Wall Carbon Nanotubes. Phys. Rev. B 2007, 76, 075420-1-075420-5.
    • (2007) Phys. Rev. B , vol.76
    • Likodimos, V.1    Glenis, S.2    Guskos, N.3    Lin, C.L.4
  • 18
    • 0001350610 scopus 로고
    • Electronic Structure of a Stepped Graphite Surface
    • Kobayashi, K. Electronic Structure of a Stepped Graphite Surface. Phys. Rev. B 1993, 48, 1757-1760.
    • (1993) Phys. Rev. B , vol.48 , pp. 1757-1760
    • Kobayashi, K.1
  • 19
    • 0000214974 scopus 로고
    • Graphitic Polymer Strips with Edge States
    • Klein, D. J. Graphitic Polymer Strips with Edge States. Chem. Phys. Lett. 1994, 217, 261-265.
    • (1994) Chem. Phys. Lett , vol.217 , pp. 261-265
    • Klein, D.J.1
  • 21
    • 0000781318 scopus 로고    scopus 로고
    • Edge State in Graphene Ribbons: Nanometer Size Effect and Edge Shape Dependence
    • Nakada, K.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Edge State in Graphene Ribbons: Nanometer Size Effect and Edge Shape Dependence. Phys. Rev. B 1996, 54, 17954-17961.
    • (1996) Phys. Rev. B , vol.54 , pp. 17954-17961
    • Nakada, K.1    Fujita, M.2    Dresselhaus, G.3    Dresselhaus, M.S.4
  • 22
    • 22044449563 scopus 로고    scopus 로고
    • SpinWave Mode of Edge-Localized Magnetic States in Nanographite Zigzag Ribbons
    • Wakabayashi, K.; Sigrist, M.; Fujita, M. SpinWave Mode of Edge-Localized Magnetic States in Nanographite Zigzag Ribbons. J. Phys. Soc. Jpn. 1998, 67, 2089-2093.
    • (1998) J. Phys. Soc. Jpn , vol.67 , pp. 2089-2093
    • Wakabayashi, K.1    Sigrist, M.2    Fujita, M.3
  • 23
    • 0032328073 scopus 로고    scopus 로고
    • Electron-Electron Interaction in Nanographite Ribbons
    • Nakada, K.; Igami, M.; Fujita, M. Electron-Electron Interaction in Nanographite Ribbons. J. Phys. Soc. Jpn. 1998, 67, 2388-2394.
    • (1998) J. Phys. Soc. Jpn , vol.67 , pp. 2388-2394
    • Nakada, K.1    Igami, M.2    Fujita, M.3
  • 24
    • 0000703370 scopus 로고    scopus 로고
    • Electronic and Magnetic Properties of Nanographite Ribbons
    • Wakabayashi, K.; Fujita, M., Ajiki, H.; Sigrist, M. Electronic and Magnetic Properties of Nanographite Ribbons. Phys. Rev. B 1999, 59, 8271-8282.
    • (1999) Phys. Rev. B , vol.59 , pp. 8271-8282
    • Wakabayashi, K.1    Fujita, M.2    Ajiki, H.3    Sigrist, M.4
  • 25
    • 0000990010 scopus 로고    scopus 로고
    • First-Principles Study of Edge States of H-Terminated Graphitic Ribbons
    • Miyamoto, Y.; Nakada, K.; Fujita, M. First-Principles Study of Edge States of H-Terminated Graphitic Ribbons. Phys. Rev. B 1999, 59, 9858-9861.
    • (1999) Phys. Rev. B , vol.59 , pp. 9858-9861
    • Miyamoto, Y.1    Nakada, K.2    Fujita, M.3
  • 26
    • 0034670902 scopus 로고    scopus 로고
    • Graphitic Ribbons without Hydrogen-Termination: Electronic Structures and Stabilities
    • Kawai, T.; Miyamoto, Y.; Sugino, O.; Koga, Y. Graphitic Ribbons without Hydrogen-Termination: Electronic Structures and Stabilities. Phys. Rev. B 2000, 62, R16349-R16352.
    • (2000) Phys. Rev. B , vol.62
    • Kawai, T.1    Miyamoto, Y.2    Sugino, O.3    Koga, Y.4
  • 27
    • 39249083437 scopus 로고    scopus 로고
    • Magnetic Ordering in Hexagonally Bonded Sheets with First-Row Elements
    • 146803-1-146803.4
    • Okada, S.; Oshiyama, A. Magnetic Ordering in Hexagonally Bonded Sheets with First-Row Elements. Phys. Rev. Lett. 2001, 87, 146803-1-146803.4.
    • (2001) Phys. Rev. Lett , vol.87
    • Okada, S.1    Oshiyama, A.2
  • 29
    • 0346333079 scopus 로고    scopus 로고
    • Yamashiro, A.; Shimoi, Y.; Harigaya, K.; Wakabayashi, K. Spin- and Charge-Polarized States in Nanographene Ribbons with Zigzag Edges. Phys. Rev. B 2003, 68, 193410-1-193410-4.
    • Yamashiro, A.; Shimoi, Y.; Harigaya, K.; Wakabayashi, K. Spin- and Charge-Polarized States in Nanographene Ribbons with Zigzag Edges. Phys. Rev. B 2003, 68, 193410-1-193410-4.
  • 32
    • 0042667001 scopus 로고    scopus 로고
    • Nanometer-Scale Ferromagnet: Carbon Nanotubes with Finite Length
    • Okada, S.; Oshiyama, A. Nanometer-Scale Ferromagnet: Carbon Nanotubes with Finite Length. J. Phys. Soc. Jpn. 2003, 72, 1510-1515.
    • (2003) J. Phys. Soc. Jpn , vol.72 , pp. 1510-1515
    • Okada, S.1    Oshiyama, A.2
  • 33
    • 0242440077 scopus 로고    scopus 로고
    • Defective Fullerenes and Nanotubes as Molecular Magnets: An Ab Initio Study
    • Kim, Y.-H.; Choi, J.; Chang, K. J.; Tománek, D. Defective Fullerenes and Nanotubes as Molecular Magnets: An Ab Initio Study. Phys. Rev. B, 2003, 68, 125420-1-125420-4.
    • (2003) Phys. Rev. B , vol.68
    • Kim, Y.-H.1    Choi, J.2    Chang, K.J.3    Tománek, D.4
  • 34
    • 0347947115 scopus 로고    scopus 로고
    • Magnetism in All-Carbon Nanostructures with Negative Gaussian Curvature
    • Park, N.; Yoon, M.; Berber, S.; Ihm, J.; Osawa, E.; Tománek, D. Magnetism in All-Carbon Nanostructures with Negative Gaussian Curvature. Phys. Rev. Lett. 2003, 91, 237204-1-237204-4.
    • (2003) Phys. Rev. Lett , vol.91
    • Park, N.1    Yoon, M.2    Berber, S.3    Ihm, J.4    Osawa, E.5    Tománek, D.6
  • 35
    • 12544254704 scopus 로고    scopus 로고
    • Ground-State Properties of Nanographite Systems with Zigzag Edges
    • Hikihara, T.; Hu, X.; Lin, H.-H.; Mou, C.-Y. Ground-State Properties of Nanographite Systems with Zigzag Edges. Phys. Rev. B 2003, 68, 035432-1-035432-9.
    • (2003) Phys. Rev. B , vol.68
    • Hikihara, T.1    Hu, X.2    Lin, H.-H.3    Mou, C.-Y.4
  • 36
    • 4644304612 scopus 로고    scopus 로고
    • Magnetic Properties of Vacancies in Graphene and Single-Walled Carbon Nanotubes
    • Ma, Y.; Lehtinen, P. O.; Foster, A. S.; Nieminen, R. M. Magnetic Properties of Vacancies in Graphene and Single-Walled Carbon Nanotubes. New J. Phys. 2004, 6, 68-1-68-15.
    • (2004) New J. Phys , vol.6
    • Ma, Y.1    Lehtinen, P.O.2    Foster, A.S.3    Nieminen, R.M.4
  • 38
    • 23144447437 scopus 로고    scopus 로고
    • Indication of Flat-Band Magnetism in Theoretically Designed Nanographite with Modified Zigzag Edges
    • Kusakabe, K.; Maruyama, M.; Tsuneyuki, S.; Akagi, K.; Yoshimoto, Y.; Yamauchi, J. Indication of Flat-Band Magnetism in Theoretically Designed Nanographite with Modified Zigzag Edges. J. Magn. Magn. Mater. 2004, 272-276, E737-E738.
    • (2004) J. Magn. Magn. Mater , vol.272-276
    • Kusakabe, K.1    Maruyama, M.2    Tsuneyuki, S.3    Akagi, K.4    Yoshimoto, Y.5    Yamauchi, J.6
  • 39
    • 1842632043 scopus 로고    scopus 로고
    • Zero-Energy Edge States and Chiral Symmetry Breaking at Edges of Graphite Sheets
    • Ryu, S.; Hatsugai, Y. Zero-Energy Edge States and Chiral Symmetry Breaking at Edges of Graphite Sheets. Physica E 2004, 22, 679-683.
    • (2004) Physica E , vol.22 , pp. 679-683
    • Ryu, S.1    Hatsugai, Y.2
  • 41
    • 19744380702 scopus 로고    scopus 로고
    • Lehtinen, P. O.; Foster, A. S.; Ma, Y.; Krasheninnikov, A. V.; Nieminen, R. M. Irradiation-Induced Magnetism in Graphite: A Density Functional Study. Phys. Rev. Lett. 2004, 93, 187202-1-187202.4.
    • Lehtinen, P. O.; Foster, A. S.; Ma, Y.; Krasheninnikov, A. V.; Nieminen, R. M. Irradiation-Induced Magnetism in Graphite: A Density Functional Study. Phys. Rev. Lett. 2004, 93, 187202-1-187202.4.
  • 42
    • 29544437003 scopus 로고    scopus 로고
    • Magnetic Ordering at the Edges of Graphitic Fragments: Magnetic Tail Interactions between the Edge-Localized States
    • Lee, H.; Son, Y.-W.; Park, N.; Han, S.; Yu, J. Magnetic Ordering at the Edges of Graphitic Fragments: Magnetic Tail Interactions between the Edge-Localized States. Phys. Rev. B 2005, 72, 174431-1-174431-8.
    • (2005) Phys. Rev. B , vol.72
    • Lee, H.1    Son, Y.-W.2    Park, N.3    Han, S.4    Yu, J.5
  • 45
    • 23944527396 scopus 로고    scopus 로고
    • Magnetoresistance Devices Based on Single Walled Carbon Nanotubes
    • 051103-1-051103.4
    • Hod, O.; Rabani, E.; Baer, R. Magnetoresistance Devices Based on Single Walled Carbon Nanotubes. J. Chem. Phys. 2005, 123, 051103-1-051103.4.
    • (2005) J. Chem. Phys , vol.123
    • Hod, O.1    Rabani, E.2    Baer, R.3
  • 46
    • 33751110207 scopus 로고    scopus 로고
    • Half-Metallic Graphene Nanoribbons
    • Son, Y.-W.; Cohen, M. L.; Louie, S. G. Half-Metallic Graphene Nanoribbons. Nature 2006, 444, 347-349.
    • (2006) Nature , vol.444 , pp. 347-349
    • Son, Y.-W.1    Cohen, M.L.2    Louie, S.G.3
  • 47
  • 48
    • 34548146633 scopus 로고    scopus 로고
    • Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons
    • Hod, O.; Barone, V.; Peralta, J. E.; Scuseria, G. E. Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons. Nano Lett. 2007, 7, 2295-2299.
    • (2007) Nano Lett , vol.7 , pp. 2295-2299
    • Hod, O.1    Barone, V.2    Peralta, J.E.3    Scuseria, G.E.4
  • 49
    • 36849016335 scopus 로고    scopus 로고
    • Edge Effects in Finite Elongated Graphene Nanoribbons
    • Hod, O.; Peralta, J. E.; Scuseria, G. E. Edge Effects in Finite Elongated Graphene Nanoribbons. Phys. Rev. B 2007, 76, 233401-1-233401-4.
    • (2007) Phys. Rev. B , vol.76
    • Hod, O.1    Peralta, J.E.2    Scuseria, G.E.3
  • 51
    • 37249024705 scopus 로고    scopus 로고
    • Metallic Graphene Nanodisks: Electronic and Magnetic Properties
    • Ezawa, M. Metallic Graphene Nanodisks: Electronic and Magnetic Properties. Phys. Rev. B 2007, 76, 245415-1-245415-6.
    • (2007) Phys. Rev. B , vol.76
    • Ezawa, M.1
  • 52
    • 34548701594 scopus 로고    scopus 로고
    • Altering Low-Bias Transport in Zigzag-Edge Graphene Nanostrips with Edge Chemistry
    • Gunlycke, D.; Li, J.; Mintmire, J. W.; White, C. T. Altering Low-Bias Transport in Zigzag-Edge Graphene Nanostrips with Edge Chemistry. Appl. Phys. Lett. 2007, 91, 112108-1-112108-3.
    • (2007) Appl. Phys. Lett , vol.91
    • Gunlycke, D.1    Li, J.2    Mintmire, J.W.3    White, C.T.4
  • 54
    • 38049131964 scopus 로고    scopus 로고
    • Half-Metallic Graphene Nanodots: A Comprehensive First-Principles Theoretical Study
    • Hod, O.; Barone, V.; Scuseria, G. E. Half-Metallic Graphene Nanodots: A Comprehensive First-Principles Theoretical Study. Phys. Rev. B 2008, 77, 035411-1-035411-6.
    • (2008) Phys. Rev. B , vol.77
    • Hod, O.1    Barone, V.2    Scuseria, G.E.3
  • 55
    • 46249106531 scopus 로고    scopus 로고
    • A Defective Graphene Phase Predicted to be a Room Temperature Ferromagnetic Semiconductor
    • Pisani, L.; Montanari, B.; Harrison, N. M. A Defective Graphene Phase Predicted to be a Room Temperature Ferromagnetic Semiconductor. New J. Phys. 2008, 10, 033002-1-033022-9.
    • (2008) New J. Phys , vol.10
    • Pisani, L.1    Montanari, B.2    Harrison, N.M.3
  • 56
    • 45149118399 scopus 로고    scopus 로고
    • Zigzag Graphene Nanoribbons with Saturated Edges
    • Kudin, K. N. Zigzag Graphene Nanoribbons with Saturated Edges. ACS Nano 2008, 2, 516-522.
    • (2008) ACS Nano , vol.2 , pp. 516-522
    • Kudin, K.N.1
  • 57
    • 46849108713 scopus 로고    scopus 로고
    • Electronic Response Properties of Carbon Nanotubes in Magnetic Fields
    • Sebastiani, D.; Kudin, K. N. Electronic Response Properties of Carbon Nanotubes in Magnetic Fields. ACS Nano 2008, 2, 661-668.
    • (2008) ACS Nano , vol.2 , pp. 661-668
    • Sebastiani, D.1    Kudin, K.N.2
  • 58
    • 47249151984 scopus 로고    scopus 로고
    • Electronic Structures of Defective Boron Nitride Nanotubes under Transverse Electric Fields
    • Hu, S.; Li, Z.; Zeng, X. C.; Yang, J. Electronic Structures of Defective Boron Nitride Nanotubes under Transverse Electric Fields. J. Phys. Chem. C 2008, 112, 8424-8428.
    • (2008) J. Phys. Chem. C , vol.112 , pp. 8424-8428
    • Hu, S.1    Li, Z.2    Zeng, X.C.3    Yang, J.4
  • 59
    • 47949114149 scopus 로고    scopus 로고
    • Half-Metallic Finite Zigzag Single-Walled Carbon Nanotubes from First Principles
    • Mañanes, A.; Duque, F.; Ayuela, A.; López, M. J.; Alonso, J. A. Half-Metallic Finite Zigzag Single-Walled Carbon Nanotubes from First Principles. Phys. Rev. B 2008, 78, 035432-1-035432-10.
    • (2008) Phys. Rev. B , vol.78
    • Mañanes, A.1    Duque, F.2    Ayuela, A.3    López, M.J.4    Alonso, J.A.5
  • 60
    • 0035109281 scopus 로고    scopus 로고
    • Direct Observation of Graphite Layer Edge States by Scanning Tunneling Microscopy
    • Giunta, P. L.; Kelty, S. P. Direct Observation of Graphite Layer Edge States by Scanning Tunneling Microscopy. J. Chem. Phys. 2001, 114, 1807-1812.
    • (2001) J. Chem. Phys , vol.114 , pp. 1807-1812
    • Giunta, P.L.1    Kelty, S.P.2
  • 62
    • 33344458266 scopus 로고    scopus 로고
    • Observation of Zigzag and Armchair Edges of Graphite using Scanning Tunneling Microscopy and Spectroscopy
    • Kobayashi, Y.; ichi Fukui, K.; Enoki, T.; Kusakabe, K.; Kaburagi, Y. Observation of Zigzag and Armchair Edges of Graphite using Scanning Tunneling Microscopy and Spectroscopy. Phys. Rev. B 2005, 71, 193406-1-193406-4.
    • (2005) Phys. Rev. B , vol.71
    • Kobayashi, Y.1    ichi Fukui, K.2    Enoki, T.3    Kusakabe, K.4    Kaburagi, Y.5
  • 64
    • 33644523403 scopus 로고    scopus 로고
    • Scanning Tunneling Microscopy and Spectroscopy of the Electronic Local Density of States of Graphite Surfaces near Monoatomic Step Edges
    • Niimi, Y.; Matsui, T.; Kambara, H.; Tagami, K.; Tsukada, M.; Fukuyama, H. Scanning Tunneling Microscopy and Spectroscopy of the Electronic Local Density of States of Graphite Surfaces near Monoatomic Step Edges. Phys. Rev. B 2006, 73, 085421-1-085421-8.
    • (2006) Phys. Rev. B , vol.73
    • Niimi, Y.1    Matsui, T.2    Kambara, H.3    Tagami, K.4    Tsukada, M.5    Fukuyama, H.6
  • 65
    • 33645051728 scopus 로고    scopus 로고
    • Edge State on Hydrogen-Terminated Graphite Edges Investigated by Scanning Tunneling Microscopy
    • Kobayashi, Y.; Fukui, K. I.; Enoki, T.; Kusakabe, K. Edge State on Hydrogen-Terminated Graphite Edges Investigated by Scanning Tunneling Microscopy. Phys. Rev. B 2006, 73, 125415-1-125415-8.
    • (2006) Phys. Rev. B , vol.73
    • Kobayashi, Y.1    Fukui, K.I.2    Enoki, T.3    Kusakabe, K.4
  • 66
    • 58049204103 scopus 로고    scopus 로고
    • This should not be confused with the term. antiferromagnetic ordering commonly used in solid state physics to describe antiparallel spin alignments on adjacent lattice sites
    • This should not be confused with the term. antiferromagnetic ordering commonly used in solid state physics to describe antiparallel spin alignments on adjacent lattice sites.
  • 67
    • 0001278383 scopus 로고    scopus 로고
    • Cutting Single-Wall Carbon Nanotubes through Fluorination
    • Gu, Z.; Peng, H.; Hauge, R. H.; Smalley, R. E.; Margrave, J. L. Cutting Single-Wall Carbon Nanotubes through Fluorination. Nano Lett. 2002, 2, 1009-1013.
    • (2002) Nano Lett , vol.2 , pp. 1009-1013
    • Gu, Z.1    Peng, H.2    Hauge, R.H.3    Smalley, R.E.4    Margrave, J.L.5
  • 68
    • 0037433499 scopus 로고    scopus 로고
    • Synthesis, Structure, and Aromaticity of a Hoop-Shaped Cyclic Benzenoid [10]Cyclophenacene
    • Nakamura, E.; Tahara, K.; Matsuo, Y.; Sawamura, M. Synthesis, Structure, and Aromaticity of a Hoop-Shaped Cyclic Benzenoid [10]Cyclophenacene. J. Am. Chem. Soc. 2003, 125, 2834-2835.
    • (2003) J. Am. Chem. Soc , vol.125 , pp. 2834-2835
    • Nakamura, E.1    Tahara, K.2    Matsuo, Y.3    Sawamura, M.4
  • 69
    • 4544326703 scopus 로고    scopus 로고
    • Ten to 50-nm-long Quasi-Ballistic Carbon Nanotube Devices Obtained without Complex Lithography
    • Javey, A.; Qi, P.; Wang, Q.; Dai, H. Ten to 50-nm-long Quasi-Ballistic Carbon Nanotube Devices Obtained without Complex Lithography. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 13408-13410.
    • (2004) Proc. Natl. Acad. Sci. U.S.A , vol.101 , pp. 13408-13410
    • Javey, A.1    Qi, P.2    Wang, Q.3    Dai, H.4
  • 73
    • 34547334459 scopus 로고    scopus 로고
    • Energy Band Gap Engineering of Graphene Nanoribbons
    • Han, M. Y.; Özyilmaz, B.; Zhang, Y.; Kim, P. Energy Band Gap Engineering of Graphene Nanoribbons. Phys. Rev. Lett. 2007, 98, 206805-1-206805-4.
    • (2007) Phys. Rev. Lett , vol.98
    • Han, M.Y.1    Özyilmaz, B.2    Zhang, Y.3    Kim, P.4
  • 75
    • 40049093097 scopus 로고    scopus 로고
    • Chemically Derived, Ultrasmooth Graphene Nanoribbon Semiconductors
    • Li, X.; Wang, X.; Zhang, L.; Lee, S.; Dai, H. Chemically Derived, Ultrasmooth Graphene Nanoribbon Semiconductors. Science 2008, 319, 1229-1232.
    • (2008) Science , vol.319 , pp. 1229-1232
    • Li, X.1    Wang, X.2    Zhang, L.3    Lee, S.4    Dai, H.5
  • 76
    • 44149119344 scopus 로고    scopus 로고
    • Room-Temperature All-Semiconducting Sub-10-nm Graphene Nanoribbon Field-Effect Transistors
    • Wang, X.; Ouyang, Y.; Li, X.; Wang, H.; Guo, J.; Dai, H. Room-Temperature All-Semiconducting Sub-10-nm Graphene Nanoribbon Field-Effect Transistors. Phys. Rev. Lett. 2008, 100, 206803-1-206803-4.
    • (2008) Phys. Rev. Lett , vol.100
    • Wang, X.1    Ouyang, Y.2    Li, X.3    Wang, H.4    Guo, J.5    Dai, H.6
  • 77
    • 58049220857 scopus 로고    scopus 로고
    • The local spin density, gradient corrected, and screened hybrid approximations are obtained using the SVWN5, PBEPBE, and HSE1PBE keywords in the development version of Gaussian, respectively.
    • The local spin density, gradient corrected, and screened hybrid approximations are obtained using the SVWN5, PBEPBE, and HSE1PBE keywords in the development version of Gaussian, respectively.
  • 78
    • 33845342553 scopus 로고    scopus 로고
    • Spurious Fractional Charge on Dissociated Atoms: Pervasive and Resilient Self-Interaction Error of Common Density Functionals
    • Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E. Spurious Fractional Charge on Dissociated Atoms: Pervasive and Resilient Self-Interaction Error of Common Density Functionals. J. Chem. Phys. 2006, 125, 194112-1-194112-8.
    • (2006) J. Chem. Phys , vol.125
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3    Vydrov, O.A.4    Scuseria, G.E.5
  • 79
    • 33751571076 scopus 로고    scopus 로고
    • Many-Electron Self-Interaction Error in Approximate Density Functionals
    • Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Many-Electron Self-Interaction Error in Approximate Density Functionals. J. Chem. Phys. 2006, 125, 201102-1-201102-4.
    • (2006) J. Chem. Phys , vol.125
    • Mori-Sánchez, P.1    Cohen, A.J.2    Yang, W.3
  • 80
    • 8444247218 scopus 로고    scopus 로고
    • Hybrid Density Functional Theory and the Insulating Gap of UO2
    • Kudin, K. N.; Scuseria, G. E.; Martin, R. L. Hybrid Density Functional Theory and the Insulating Gap of UO2. Phys. Rev. Lett. 2002, 89, 266402-266404.
    • (2002) Phys. Rev. Lett , vol.89 , pp. 266402-266404
    • Kudin, K.N.1    Scuseria, G.E.2    Martin, R.L.3
  • 81
    • 22844450509 scopus 로고    scopus 로고
    • Lattice Defects and Magnetic Ordering in Plutonium Oxides: A Hybrid Density Functional-Theory Study of Strongly Correlated Materials
    • Prodan, I. D.; Sordo, J. A.; Kudin, K. N.; Scuseria, G. E.; Martin, R. L. Lattice Defects and Magnetic Ordering in Plutonium Oxides: A Hybrid Density Functional-Theory Study of Strongly Correlated Materials. J. Chem. Phys. 2005, 123, 014703-1-014703-5.
    • (2005) J. Chem. Phys , vol.123
    • Prodan, I.D.1    Sordo, J.A.2    Kudin, K.N.3    Scuseria, G.E.4    Martin, R.L.5
  • 82
    • 33244486971 scopus 로고    scopus 로고
    • Assessment of Metageneralized Gradient Approximation and Screened Coulomb Hybrid Density Functionals on Bulk Actinide Oxides
    • Prodan, I. D.; Scuseria, G. E.; Martin, R. L. Assessment of Metageneralized Gradient Approximation and Screened Coulomb Hybrid Density Functionals on Bulk Actinide Oxides. Phys. Rev. B 2006, 73, 045104-1-045104-10.
    • (2006) Phys. Rev. B , vol.73
    • Prodan, I.D.1    Scuseria, G.E.2    Martin, R.L.3
  • 85
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
    • (1996) Phys. Rev. Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 86
    • 4244118539 scopus 로고    scopus 로고
    • Effects of Finite Length on the Electronic Structure of Carbon Nanotubes
    • Rochefort, A.; Salahub, D. R.; Avouris, P. Effects of Finite Length on the Electronic Structure of Carbon Nanotubes. J. Phys. Chem. B 1999, 103, 641-646.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 641-646
    • Rochefort, A.1    Salahub, D.R.2    Avouris, P.3
  • 87
    • 58049210344 scopus 로고    scopus 로고
    • Frisch, M. J. GAUSSIAN Development Version, revision F.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • Frisch, M. J. GAUSSIAN Development Version, revision F.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 88
    • 58049198959 scopus 로고    scopus 로고
    • In order to obtain the antiferromagnetic-type ground state, we used an initial guess with broken symmetry using the Guess=Mix keyword in Gaussian. When this procedure failed to converge to the long-range AFM-type ground state, we had to prepare the initial guess in an appropriate spin alignment. This was achieved by using the converged results of a higher spin multiplicity state calculation with parallel spins on both edges and flipping the spins associated with the atomic orbitals on one of the edges of the CNT.
    • In order to obtain the antiferromagnetic-type ground state, we used an initial guess with broken symmetry using the Guess=Mix keyword in Gaussian. When this procedure failed to converge to the long-range AFM-type ground state, we had to prepare the initial guess in an appropriate spin alignment. This was achieved by using the converged results of a higher spin multiplicity state calculation with parallel spins on both edges and flipping the spins associated with the atomic orbitals on one of the edges of the CNT.
  • 89
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid Functionals Based on a Screened Coulomb Potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential. J. Chem. Phys. 2003, 118, 8207-8215.
    • (2003) J. Chem. Phys , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 90
    • 0037799714 scopus 로고    scopus 로고
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: Hybrid Functionals Based on a Screened Coulomb Potential. [ J. Chem. Phys. 118, 8207 (2003)]; J. Chem. Phys. 2006, 124, 219906.
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: Hybrid Functionals Based on a Screened Coulomb Potential. [ J. Chem. Phys. 118, 8207 (2003)]; J. Chem. Phys. 2006, 124, 219906.
  • 91
    • 33748700459 scopus 로고    scopus 로고
    • Efficient Evaluation of Short-Range Hartree-Fock Exchange in Large Molecules and Periodic Systems
    • Izmaylov, A. F.; Scuseria, G. E.; Frisch, M. J. Efficient Evaluation of Short-Range Hartree-Fock Exchange in Large Molecules and Periodic Systems. J. Chem. Phys. 2006, 125, 104103-1-104103-8.
    • (2006) J. Chem. Phys , vol.125
    • Izmaylov, A.F.1    Scuseria, G.E.2    Frisch, M.J.3
  • 92
    • 3242884626 scopus 로고    scopus 로고
    • Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional
    • Heyd, J.; Scuseria, G. E. Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional. J. Chem. Phys. 2004, 121, 1187-1192.
    • (2004) J. Chem. Phys , vol.121 , pp. 1187-1192
    • Heyd, J.1    Scuseria, G.E.2
  • 93
    • 27644519159 scopus 로고    scopus 로고
    • Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional
    • Heyd, J.; Peralta, J. E.; Scuseria, G. E. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional. J. Chem. Phys. 2005, 123, 174101-1-174101-8.
    • (2005) J. Chem. Phys , vol.123
    • Heyd, J.1    Peralta, J.E.2    Scuseria, G.E.3
  • 94
    • 46749147613 scopus 로고    scopus 로고
    • Accurate Solid-State Band Gaps via Screened Hybrid Electronic Structure Calculations
    • Brothers, E. N.; Izmaylov, A. F.; Normand, J. O.; Barone, V.; Scuseria, G. E. Accurate Solid-State Band Gaps via Screened Hybrid Electronic Structure Calculations. J. Chem. Phys. 2008, 129, 011102-1-011102-4.
    • (2008) J. Chem. Phys , vol.129
    • Brothers, E.N.1    Izmaylov, A.F.2    Normand, J.O.3    Barone, V.4    Scuseria, G.E.5
  • 95
    • 24344436361 scopus 로고    scopus 로고
    • Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes
    • Barone, V.; Peralta, J. E.; Wert, M.; Heyd, J.; Scuseria, G. E. Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes. Nano Lett. 2005, 5, 1621-1624.
    • (2005) Nano Lett , vol.5 , pp. 1621-1624
    • Barone, V.1    Peralta, J.E.2    Wert, M.3    Heyd, J.4    Scuseria, G.E.5
  • 96
    • 25844520076 scopus 로고    scopus 로고
    • Optical Transitions in Metallic Single-Walled Carbon Nanotubes
    • Barone, V.; Peralta, J. E.; Scuseria, G. E. Optical Transitions in Metallic Single-Walled Carbon Nanotubes. Nano Lett. 2005, 5, 1830-1833.
    • (2005) Nano Lett , vol.5 , pp. 1830-1833
    • Barone, V.1    Peralta, J.E.2    Scuseria, G.E.3
  • 97
    • 33846361065 scopus 로고    scopus 로고
    • Electronic Structure and Stability of Semiconducting Graphene Nanoribbons
    • Barone, V.; Hod, O.; Scuseria, G. E. Electronic Structure and Stability of Semiconducting Graphene Nanoribbons. Nano Lett. 2006, 6, 2748-2754.
    • (2006) Nano Lett , vol.6 , pp. 2748-2754
    • Barone, V.1    Hod, O.2    Scuseria, G.E.3
  • 98
    • 33748545144 scopus 로고
    • The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies
    • Hariharan, P. C.; Pople, J. A. The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies. Theor. Chim. Acta 1973, 28, 213-222.
    • (1973) Theor. Chim. Acta , vol.28 , pp. 213-222
    • Hariharan, P.C.1    Pople, J.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.