메뉴 건너뛰기




Volumn 78, Issue 16, 2008, Pages

First-principles study of benzene adsorption on the SiC(001)-(3X2) surface

Author keywords

[No Author keywords available]

Indexed keywords


EID: 55449109418     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.165315     Document Type: Article
Times cited : (6)

References (48)
  • 1
    • 0032535954 scopus 로고    scopus 로고
    • 10.1126/science.279.5349.335
    • J. T. Yates, Jr., Science 10.1126/science.279.5349.335 279, 335 (1998).
    • (1998) Science , vol.279 , pp. 335
    • Yates Jr., J.T.1
  • 2
    • 0037051030 scopus 로고    scopus 로고
    • 10.1016/S0039-6028(01)01553-9
    • S. F. Bent, Surf. Sci. 10.1016/S0039-6028(01)01553-9 500, 879 (2002).
    • (2002) Surf. Sci. , vol.500 , pp. 879
    • Bent, S.F.1
  • 10
    • 0000135566 scopus 로고    scopus 로고
    • 10.1146/annurev.physchem.50.1.413
    • R. A. Wolkow, Annu. Rev. Phys. Chem. 10.1146/annurev.physchem.50.1.413 50, 413 (1999).
    • (1999) Annu. Rev. Phys. Chem. , vol.50 , pp. 413
    • Wolkow, R.A.1
  • 15
    • 20144382112 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.71.115311
    • Y. K. Kim, M. H. Lee, and H. W. Yeom, Phys. Rev. B 10.1103/PhysRevB.71. 115311 71, 115311 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 115311
    • Kim, Y.K.1    Lee, M.H.2    Yeom, H.W.3
  • 17
    • 29744469165 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.72.235317
    • J.-Y. Lee and J.-H. Cho, Phys. Rev. B 10.1103/PhysRevB.72.235317 72, 235317 (2005).
    • (2005) Phys. Rev. B , vol.72 , pp. 235317
    • Lee, J.-Y.1    Cho, J.-H.2
  • 19
    • 33645793689 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.73.155413
    • M. Preuss and F. Bechstedt, Phys. Rev. B 10.1103/PhysRevB.73.155413 73, 155413 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 155413
    • Preuss, M.1    Bechstedt, F.2
  • 20
    • 34547677691 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.76.085402
    • K. Johnston and R. M. Nieminen, Phys. Rev. B 10.1103/PhysRevB.76.085402 76, 085402 (2007).
    • (2007) Phys. Rev. B , vol.76 , pp. 085402
    • Johnston, K.1    Nieminen, R.M.2
  • 26
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 10.1103/PhysRev.136.B864 136, B864 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 27
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 10.1103/PhysRev.140.A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 28
    • 33645898818 scopus 로고
    • 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 10.1103/PhysRevB.45.13244 45, 13244 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 30
    • 84890021933 scopus 로고
    • 10.1080/00268977000101561
    • S. F. Boys and F. Bernardi, Mol. Phys. 10.1080/00268977000101561 19, 553 (1970).
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 31
    • 33745160122 scopus 로고    scopus 로고
    • 10.1063/1.2163875
    • S. K. Burger and W. Yang, J. Chem. Phys. 10.1063/1.2163875 124, 054109 (2006).
    • (2006) J. Chem. Phys. , vol.124 , pp. 054109
    • Burger, S.K.1    Yang, W.2
  • 37
    • 55449106725 scopus 로고    scopus 로고
    • To assess the rate of convergence of the QSM, we have applied the method to the test systems described in Ref., i.e., several arrangements of a Pt-heptamer island on a Pt(111) surface. It turns out that the average number of necessary force calls per image until the forces are smaller than 0.01 or 0.001 eV/Å is 48 or 69, respectively. The most efficient of the algorithms compared in Ref., the global Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm without line search, is reported to need 49 or 73 iterations for the same accuracy, respectively.
    • To assess the rate of convergence of the QSM, we have applied the method to the test systems described in Ref., i.e., several arrangements of a Pt-heptamer island on a Pt(111) surface. It turns out that the average number of necessary force calls per image until the forces are smaller than 0.01 or 0.001 eV/Å is 48 or 69, respectively. The most efficient of the algorithms compared in Ref., the global Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm without line search, is reported to need 49 or 73 iterations for the same accuracy, respectively.
  • 39
    • 4243690324 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.56.12847
    • N. Marzari and D. Vanderbilt, Phys. Rev. B 10.1103/PhysRevB.56.12847 56, 12847 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 44
    • 55449096780 scopus 로고    scopus 로고
    • The interaction energy in the considered precursor is slightly positive (0.07 eV). This is probably due to an unphysically strong intermolecular repulsion in the basically flat benzene monolayer (in a real experiment single molecules adsorb one after another experiencing less intermolecular interaction), for one reason, and also related to the fact that the very small interaction energy is near the accuracy level of the counterpoise correction. The real interaction can be expected to be slightly attractive indeed. In either case, the energy barrier can be surmounted by a considerable fraction of the impinging benzene molecules.
    • The interaction energy in the considered precursor is slightly positive (0.07 eV). This is probably due to an unphysically strong intermolecular repulsion in the basically flat benzene monolayer (in a real experiment single molecules adsorb one after another experiencing less intermolecular interaction), for one reason, and also related to the fact that the very small interaction energy is near the accuracy level of the counterpoise correction. The real interaction can be expected to be slightly attractive indeed. In either case, the energy barrier can be surmounted by a considerable fraction of the impinging benzene molecules.
  • 46
    • 36048930097 scopus 로고    scopus 로고
    • 10.1063/1.2780147
    • S. K. Burger and W. Yang, J. Chem. Phys. 10.1063/1.2780147 127, 164107 (2007).
    • (2007) J. Chem. Phys. , vol.127 , pp. 164107
    • Burger, S.K.1    Yang, W.2
  • 47
    • 33744607543 scopus 로고
    • 10.1103/PhysRevB.31.805
    • J. Tersoff and D. R. Hamann, Phys. Rev. B 10.1103/PhysRevB.31.805 31, 805 (1985).
    • (1985) Phys. Rev. B , vol.31 , pp. 805
    • Tersoff, J.1    Hamann, D.R.2
  • 48
    • 0024138827 scopus 로고
    • Proceedings of the Eighth International Conference on Distributed Computing Systems (IEEE, Washington, D.C.
    • M. J. Litzkow, M. Livny, and M. W. Mutka, CONDOR-A Hunter for Idle Workstations, in Proceedings of the Eighth International Conference on Distributed Computing Systems (IEEE, Washington, D.C., 1988), pp. 104-111.
    • (1988) CONDOR-A Hunter for Idle Workstations , pp. 104-111
    • Litzkow, M.J.1    Livny, M.2    Mutka, M.W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.