Adsorption of Benzene on 4H-SiC (0001) Surface: First Principles Calculations

• Authors: K. Tokár , J. Majewski
• Languages of publication: EN

Abstracts

EN

We study adsorption of the benzene molecule on the Si terminated (0001) surface of 4H-SiC by performing first principles calculations in the framework of density functional theory. We find out that chemical reaction leading to the chemisorption of benzene on the surface has endothermic character. The adsorbed benzene molecule is bounded to two surface Si atoms and it does not lose its integrity, however, it undergoes strong deformations and causes distortion of the substrate. We analyze also changes in the electronic structure caused by benzene adsorption.

Keywords

EN

68.43.-h; 73.20.-r; 77.84.Jd; 31.15.A-

Discipline

• 73.20.-r: Electron states at surfaces and interfaces
• 68.43.-h: Chemisorption/physisorption: adsorbates on surfaces
• 31.15.A-: Ab initiocalculations
• 77.84.Jd: Polymers; organic compounds

• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 6
• Pages: 1049-1051

Dates

published

2012-12

Contributors

author

K. Tokár

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warsaw, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warsaw, Poland

References

• 1. P.N. First, W.A. de Heer, T. Seyller, C. Berger, J.A. Stroscio, J.-S. Moon, MRS Bull. 35, 296 (2010)
• 2. P. Pasanen, M. Voutilainen, M. Helle, X. Song, P.J. Hakonen, Phys. Scr. 2012, 014025 (2012)
• 3. Y.H. Wu, T. Yu, Z.X. Shen, J. Appl. Phys. 108, 071301 (2010)
• 4. W. Strupinski, K. Grodecki, A. Wysmolek, R. Stepniewski, T. Szkopek, P.E. Gaskell, A. Grüneis, D. Haberer, R. Bozek, J. Krupka, J.M. Baranowski, Nano Lett. 11, 1786 (2011)
• 5. Z. Li, P. Wu, C. Wang, X. Fan, W. Zhang, X. Zhai, C. Zeng, Z. Li, J. Yang, J. Hou, ACS Nano 5, 3385 (2011)
• 6. A. Catellani, A. Calzolari, J. Phys. Chem. C 116, 886 (2012)
• 7. R. Di Felice, C.A. Pignedoli, C.M. Bertoni, A. Catellani, P.L. Silvestrelli, C. Sbraccia, F. Ancilotto, M. Palummo, O. Pulci, Surf. Sci. 532-535, 982 (2003)
• 8. H. Kageshima, H. Hibino, M. Nagase, H. Yamaguchi, Appl. Phys. Expr. 2, 065502 (2009)
• 9. A.N. Hattori, T. Okamoto, S. Sadakuni, J. Murata, K. Arima, Y. Sano, K. Hattori, H. Daimon, K. Endo, K. Yamauchi, Surf. Sci. 605, 597 (2011)
• 10. G.-P. Dai, P.H. Cooke, S. Deng, Chem. Phys. Lett. 531, 191 (2012)
• 11. Z. Li, P. Wu, Ch. Wang, X. Fan, W. Zhang, X. Zhai, Ch. Zeng, Z. Li, J. Yang, J.G. Hou, arXiv:1101.5664v2
• 12. H. Tomimoto, T. Takehara, K. Fukawa, R. Sumii, T. Sekitani, K. Tanaka, Surf. Sci. 526, 341 (2003)
• 13. S. Müller, K. Müllen, Philos. Trans. R. Soc. A 365, 1453 (2007)
• 14. A.J. Oyer, J.-M.Y. Carrillo, Ch.C. Hire, H.C. Schniepp, A.D. Asandei, A.V. Dobrynin, D.H. Adamson, J. Am. Chem. Soc. 134, 5018 (2012)
• 15. Ch. Zhou, J. Hu, Y. Tian, Q.-Y. Zhao, L. Miu, J.-J. Jiang, J. At. Mol. Sci. 3, 270 (2012)
• 16. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D.S. Sánchez-Portal, J. Phys., Condens. Matter 14, 2745 (2002)
• 17. J.P. Perdew, K. Burke, M. Enzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 18. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
• 19. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
• 20. J. Wieferink, P. Krüger, J. Pollmann, Phys. Rev. B 78, 165315 (2008)

Identifiers

DOI

10.12693/APhysPolA.122.1049