Abstract
The purpose of this study is a systematic description of the properties of small deposited clusters in dependence of the cluster geometry and composition and of the shape of the adsorbing surface. Therefore hydrocarbon molecules deposited onto the dimerized Si(100) surface and onto monolayer steps of this surface, are considered and the properties of these systems are determined using the Density Functional and scattering theories. It has been found that, though the step is a weaker sink than the flat surface, the molecules are bonded to the step and the adsorption geometries reproduce the ones of the flat surface. The transmission function depends on the type of molecule and of the substrate and on the transport channels available to the deposited system. However the contact potential has a paramount importance and deep resonances are produced by a proper tuning of this quantity.
Similar content being viewed by others
References
J. T. Yates Jr. (1998). Science 279, 335.
S. F. Bent (2002). Surf. Sci. 500, 879.
P. A. Taylor, R. M. Wallace, C. C. Cheng, W. H. Weinberg, M. J. Dresser, W. J. Choke, and J. T. Jates Jr. (1992). J. Am. Chem. Soc. 114, 6754.
Y. C. Choi, W. Y. Kim, K.-S. Park, P. Trakehswar, K. S. Kim, T. S. Kim, and J. Y. Lee (2005). J. Chem. Phys. 122, 94706.
S. Jalili and H. R. Tabar (2005). Phys. Rev. B. 71, 165410.
N. Agrait, A. L. Yegati, and J. M. van Ruitenbeck (2004). Phys. Rep. 377, 81.
C. Gonzalez, P. C. Snijders, J. Ortega, R. Perez, F. Flores, S. Rogge, and H. H. Weitering (2004). Phys. Rev. Lett. 12, 126106.
J. R. Ahn, N. D. Kim, H. S. Lee, C. C. Hwang, B. S. Kim, and H. W. Yeom (2002). Phys. Rev. B. 66, 153403.
J. N. Crain, J. L. McChesney, F. Zheng, M. C. Gallagher, P. C. Snijders, M. Bissen, C. Gundelach, S. C. Erwin, and F. J. Himpsel (2004). Phys. Rev. B. 69, 125401.
S. S. Lee, J. R. Ahn, N. D. Kim, J. H. Min, C. G. Wang, J. W. Chun, H. W. Yeom, S. V. Ryjkov, and S. Hasegawa (2002). Phys. Rev. Lett. 88, 196401.
S. C. Erwin (2003). Phys. Rev. Lett. 91, 206101.
J. N. Crain, A. Kirakosian, K. N. Altman, C. Bromberger, S. C. Erwin, J. L. McChesney, J. J. Lin, and F. J. Himpsel (2003). Phys. Rev. Lett. 90, 176805.
J. Schåfer, S. C. Erwin, M. Hansmann, Z. Song, E. Rotenberg, S. K. Devan, C. S. Heelberg, and J. Horn (2003). Phys. Rev. B. 67, 085411.
A. M. Mazzone and R. Rizzoli (2007). Model. Simul. Mater. Sci. Eng. 15, 523.
D. J. Chadi (1987). Phys. Rev. Lett. 59, 1691.
T. W. Poon, S. Yip, P. S. Ho, and F. F. Abraham (1992). Phys. Rev. B. 65, 2161.
A. M. Mazzone (2007). Surf. Sci. 14, 601.
A. M. Mazzone (2005). Physica E 27, 204.
A. M. Mazzone and R. Rizzoli (2006). Modell. Simul. Mater. Sci. 14, 923.
N. D. Lang (1995). Phys. Rev. B. 52, 5335.
T. Seideman and W. H. Miller (1992). J. Chem. Phys. 96, 4412.
A. Kopf and P. Saalfrank (2004). Chem. Phys. Lett. 386, 17.
S. N. Yaliraki et al. (1997). J. Phys. Chem. 111, 6997.
J. J. Palacios, A. J. Peres-Jimenez, E. Louis, and J. A. Verges (2001). Phys. Rev. B. 64, 115411.
J. M. Seminario, C. de la Cruz, and P. A. Derosa (2001). J. Am. Chem. Soc. 923, 5616.
M. L. Tiago and J. R. Chelikowsky (2006). Phys. Rev. B. 73, 205334.
K. Ragachavari and V. Logovinsky (1985). Phys. Rev. Lett. 55, 2853.
D. Porezag, Th. Frauenheim, Th. Köhler G. Seifert, and R. Kaschner (1995). Phys. Rev. B. 51, 12947.
J. P. Perdew, J. A. Chevary, S. A. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais (1992). Phys. Rev. B. 46, 6671.
S. H. Xu, M. Keefe, Y. Yang, C. Chen, M. Yu, G. J. Lapejere, E. Rotenberg, J. Denlinger, and J. T. Jates Jr. (2000). Phys. Rev. Lett. 84, 939.
R. Miotto, A. C. Ferraz, and G. P. Srivastava (2002). Phys. Rev. B. 65, 75401.
J. K. Cho and L. Kleinman (2004). Phys. Rev. B. 69, 75303.
J. Wang, D. A. Drabold, and A. Rockett (1995). Surf. Sci. 344, 251.
Q.-M. Zhang, C. Roland, P. Boguslawki, and J. Berhnolc (1995). Phys. Rev. Lett. 344, 251.
A. M. Mazzone and R. Rizzoli (2007). Appl. Surf. Sci. 253, 4537.
M. A. Reed (1999). Proceedings of the IEEE 87, 652.
J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal (2002). J. Phys. Condens. Matter. 14, 2745.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Mazzone, A.M., Rizzoli, R. Hydrocarbon Molecules Deposited onto Silicon Surfaces: A DFT Study of Adsorption and Conductance. J Clust Sci 18, 869–881 (2007). https://doi.org/10.1007/s10876-007-0142-9
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10876-007-0142-9