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Bulgarian Journal of Physics
Print: 1310-0157 Online: 1314-2666
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RECOGNIZED BY THE EUROPEAN PHYSICAL SOCIETY 
Bulg. J. Phys. vol.27 no.S1 (2000), pp. 161-164
A Theoretical Study of Chlorine Adsorption on the Si/Ge(001)-(2×1) surface
M. Çakmak1, Y. Çiftçi1, K. Çolakoğlu1, G.P. Srivastava2
1Gazi Üni., Fen-Ede. Fak. Fizik Bölümü, 06500 Teknikokullar-Ankara, Turkey
2School of Physics, Exeter Univeristy Ex4 4QLExeter, UK
go back1Gazi Üni., Fen-Ede. Fak. Fizik Bölümü, 06500 Teknikokullar-Ankara, Turkey
2School of Physics, Exeter Univeristy Ex4 4QLExeter, UK
Abstract. We have performed ab inttio pseudopotential calculations to investigate the atomic geometry, electronic structure and chemical bonding for Cl passivation of the Si/Ge(001)-(2×l) surface. We find that the fundamental band gap is free of surface states, indicating that the adsorption of Cl passivates the Si/Ge(001)-(2×1) surface. We also find that the Si dimer becomes symmetric with the bond length elongated from 2.26 Å to 2.42 Å. For this system, the Cl-Si bonding can be called polar covalent, with a large degree of covalency and some ionic character. The maximum charge density in the Cl-Si bond is closer to the Cl atom.