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Volumn 74, Issue 16, 2006, Pages

Density functional study of gold atoms and clusters on a graphite (0001) surface with defects

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EID: 33749577661     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.165404     Document Type: Article
Times cited : (42)

References (51)
  • 4
    • 0033235347 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.71.1695
    • P. Jensen, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1695 71, 1695 (1999).
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1695
    • Jensen, P.1
  • 5
    • 0035479395 scopus 로고    scopus 로고
    • SSREDI 0167-5729 10.1016/S0167-5729(01)00015-2
    • C. Binns, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(01)00015-2 44, 1 (2001).
    • (2001) Surf. Sci. Rep. , vol.44 , pp. 1
    • Binns, C.1
  • 7
    • 1542515809 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.472769
    • H. Häkkinen and M. Manninen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472769 105, 10565 (1996);
    • (1996) J. Chem. Phys. , vol.105 , pp. 10565
    • Häkkinen, H.1    Manninen, M.2
  • 8
    • 0342769516 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.76.1599
    • H. Häkkinen and M. Manninen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.1599 76, 1599 (1996);
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 1599
    • Häkkinen, H.1    Manninen, M.2
  • 10
    • 0037152886 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.89.176103
    • M. Moseler, H. Häkkinen, and U. Landman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.176103 89, 176103 (2002).
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 176103
    • Moseler, M.1    Häkkinen, H.2    Landman, U.3
  • 12
    • 0037100924 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.89.033401
    • H. Häkkinen, M. Moseler, and U. Landman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.033401 89, 033401 (2002).
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 033401
    • Häkkinen, H.1    Moseler, M.2    Landman, U.3
  • 16
    • 0006902250 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.58.13874
    • R. Anton and I. Schneidereit, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.13874 58, 13874 (1998).
    • (1998) Phys. Rev. B , vol.58 , pp. 13874
    • Anton, R.1    Schneidereit, I.2
  • 17
    • 0041744735 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.61.16077
    • R. Anton and P. Kreutzer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.16077 61, 16077 (2000).
    • (2000) Phys. Rev. B , vol.61 , pp. 16077
    • Anton, R.1    Kreutzer, P.2
  • 19
    • 0037051008 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/S0039-6028(01)01558-8
    • H. Dai, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01558-8 500, 218 (2002).
    • (2002) Surf. Sci. , vol.500 , pp. 218
    • Dai, H.1
  • 21
    • 0000711605 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.82.3835
    • W. D. Luedtke and U. Landman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3835 82, 3835 (1999).
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 3835
    • Luedtke, W.D.1    Landman, U.2
  • 25
    • 3242882810 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/j.susc.2004.06.188
    • P. Jensen, X. Blase, and P. Ordejon, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.06.188 564, 173 (2004).
    • (2004) Surf. Sci. , vol.564 , pp. 173
    • Jensen, P.1    Blase, X.2    Ordejon, P.3
  • 28
    • 33644936250 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.72.073407
    • M. Di Vece, S. Palomba, and R. E. Palmer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.073407 72, 073407 (2005).
    • (2005) Phys. Rev. B , vol.72 , pp. 073407
    • Di Vece, M.1    Palomba, S.2    Palmer, R.E.3
  • 36
    • 33749569709 scopus 로고    scopus 로고
    • CPMD V3.9 Copyright IBM Corp 1990-2005, Copyright MPI für Festkörperforschung Stuttgart 1997-2001, www.cpmd.org
    • CPMD V3.9 Copyright IBM Corp 1990-2005, Copyright MPI für Festkörperforschung Stuttgart 1997-2001, www.cpmd.org
  • 37
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 38
    • 33645426115 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991). For the carbon 2 s2 2 p2 valence electrons, we use s -nonlocal and p -local components (rcut =1.23 a.u.). The gold 5 d10 6 s1 valence electrons experience angular components s local, p, d, and f nonlocal (rcut =2.20, 2.60, 1.80, and 1.60 a.u., respectively). Scalar-relativistic and nonlinear core corrections are included for Au. The resulting Au2 bond length and dissociation energy are 2.526 and 2.29 eV compared to the experimental values 2.472 and 2.29 eV
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 41
    • 42749101047 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.69.205404
    • K. Rytkönen, J. Akola, and M. Manninen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.205404 69, 205404 (2004).
    • (2004) Phys. Rev. B , vol.69 , pp. 205404
    • Rytkönen, K.1    Akola, J.2    Manninen, M.3
  • 42
    • 33749552172 scopus 로고    scopus 로고
    • Test calculations for the Au adatom on a surface vacancy result in binding energies 2.33 and 2.38 eV for two and three graphene layers, respectively. The interatomic distances are within 0.01.
    • Test calculations for the Au adatom on a surface vacancy result in binding energies 2.33 and 2.38 eV for two and three graphene layers, respectively. The interatomic distances are within 0.01.
  • 43
    • 0348046416 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.68.205111
    • K. R. Kganyago and P. E. Ngoepe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.205111 68, 205111 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 205111
    • Kganyago, K.R.1    Ngoepe, P.E.2
  • 44
    • 1842816907 scopus 로고
    • PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
    • H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 46
    • 0001654501 scopus 로고
    • The value of charge transfer depends on the method used for its determination. We use the method of laterally averaged charge density difference. See, for example, (a) PRBMDO 0163-1829 10.1103/PhysRevB.47.13713
    • The value of charge transfer depends on the method used for its determination. We use the method of laterally averaged charge density difference. See, for example, (a) F. Ancilotto and F. Toigo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.13713 47, 13713 (1993);
    • (1993) Phys. Rev. B , vol.47 , pp. 13713
    • Ancilotto, F.1    Toigo, F.2
  • 48
    • 0001286747 scopus 로고    scopus 로고
    • and (c) JCPSA6 0021-9606 10.1063/1.475732
    • and (c) D. Lamoen and B. N. J. Persson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475732 108, 3332 (1998).
    • (1998) J. Chem. Phys. , vol.108 , pp. 3332
    • Lamoen, D.1    Persson, B.N.J.2
  • 51
    • 0036732171 scopus 로고    scopus 로고
    • JAPIAU 0021-8979 10.1063/1.1495892
    • B. An, S. Fukuyama, and K. Yokogawa, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1495892 92, 2317 (2002).
    • (2002) J. Appl. Phys. , vol.92 , pp. 2317
    • An, B.1    Fukuyama, S.2    Yokogawa, K.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.