Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (11): 1054-1058.doi: 10.3866/PKU.WHXB20031114

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Theoretical Studies of Near Edge X-rays Absorption Fine Structure for Cl Adsorbed on GaAs(111) Surface

Shen Shao-Lai;Tang Jing-Chang;Cao Song;Wang Lei   

  1. 1Department of Physics, 2State Key Laboratory for Silicon Material Science, Zhejiang University, Hangzhou 310027
  • Received:2003-04-15 Revised:2003-07-14 Published:2003-11-15
  • Contact: Shen Shao-Lai E-mail:ascoaco@zju.edu.cn

Abstract: The multiple scattering cluster (MSC) method has been employed to calculate the chlorine 1s near edge X-ray absorption fine structure (NEXAFS) of the Cl adsorbed on GaAs(111) surface. A series of specially designed clusters have been used to mimic the Cl/GaAs(111) geometry for finding the local geometrical structures of the system. The physical origin of the peaks in NEXAFS spectra has been revealed. MSC calculation shows that the Cl atom is adsorbed on the top site, the Cl-Ga bond length is (0.213±0.005) nm and the Ga-As bond length in surface layer is (0.235±0.005) nm. The comparison between above results and those of EXAFS experiment and the Slab model calculation has been made and discussed.

Key words: Near edge X-ray absorption fine structure (NEXAFS), Cl/GaAs(111) surface, Multiple-scattering cluster method(MSC)