Water on silicon (001): C defects and initial steps of surface oxidation

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 20, 2008, Pages

  Warschkow, O ^a   Schofield, S R ^b   Marks, N A ^a   Radny, M W ^b   Smith, P V ^b   McKenzie, D R ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF NEWCASTLE   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 44349165674     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.201305     Document Type: Article

References (21)

1. Y. J. Chabal, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.29.3677 29, 3677 (1984).
2. M. Chander, Y. Z. Li, J. C. Patrin, and J. H. Weaver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.2493 48, 2493 (1993).
3. M. K. Weldon, B. B. Stefanov, K. Raghavachari, and Y. J. Chabal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.2851 79, 2851 (1997).
4. M. Z. Hossain, Y. Yamashita, K. Mukai, and J. Yoshinobu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.153307 67, 153307 (2003).
5. S. Okano and A. Oshiyama, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.02.015 554, 272 (2004).
6. J.-Y. Lee and J.-H. Cho, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp063564j 110, 18455 (2006).
7. S. Carniato, J. J. Gallet, F. Rochet, G. Dufour, F. Bournel, S. Rangan, A. Verdini, and L. Floreano, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76. 085321 76, 085321 (2007).
8. S.-Y. Yu, H. Kim, and J.-Y. Koo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.036107 100, 036107 (2008).
9. R. J. Hamers and U. K. Köhler, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.576158 7, 2854 (1989).
10. B. R. Trenhaile, A. Agrawal, and J. H. Weaver, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2362623 89, 151917 (2006).
11. H. Watanabe, S. Nanbu, Z.-H. Wang, and M. Aoyagi, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2006.04.041 424, 133 (2006).
12. B. B. Stefanov and K. Raghavachari, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.122013 73, 824 (1998).
13. Y. Okamoto, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.10632 60, 10632 (1999).
14. A. Esteve, Y. J. Chabal, K. Raghavachari, M. K. Weldon, K. T. Queeney, and M. Djafari Rouhani, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1417994 90, 6000 (2001).
15. M. J. Frisch, GAUSSIAN03, Revision C.02 (Gaussian, Inc., Wallingford CT, 2004).
16. We use a composite Gaussian-type basis set [6-311++G (d,p) for adsorbate and surface-dimer atoms; 6-311G (d,p) for second row atoms and LANL2DZ for all other atoms]. Two energy corrections were applied to estimate the effect of extending cluster size and basis set to four-dimer Si53 H44 and 6-311++G (2df,2pd), respectively [details in O. Warschkow, T. L. McDonell, and N. A. Marks, Surf. Sci. SUSCAS 0039-6028 601, 3020 (2007)]. Frequency calculations were performed to supply vibrational zero-point energies and to distinguish true minima and transition states. Energies are given relative to a gas-phase molecule and the free surface cluster.
17. K. Hata, S. Ozawa, and H. Shigekawa, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(99)00854-7 441, 140 (1999).
18. Simulated empty- and filled-state STM images were produced in the Tersoff-Hamann approximation [J. Tersoff and D. R. Hamann, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.50.1998 50, 1998 (1983)] tracing the 2.7× 10-4 eÅ 3 isosurface of the integrated local density of state (ILDOS) over a 1 V interval above and below the Fermi level, respectively. The ILDOS was calculated using a plane-wave-pseudopotential DFT model and a four-layer silicon slab model of 4×4 surface periodicity;
19. for calculational details, see, S. R. Schofield, S. A. Saraireh, P. V. Smith, M. W. Radny, and B. V. King, J. Am. Chem. Soc. JACSAT 0002-7863 129, 11402 (2007).
20. J. H. G. Owen, D. R. Bowler, C. M. Goringe, K. Miki, and G. A. D. Briggs, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.14153 54, 14153 (1996).
21. E. Hill, B. Freelon, and E. Ganz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.15896 60, 15896 (1999).