中国物理B ›› 1993, Vol. 2 ›› Issue (10): 745-753.doi: 10.1088/1004-423X/2/10/004

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A STUDY ON ABSORPTION OF Na ATOMS ON Si(100) 2×1 SURFACES WITH DV-Xα METHOD

许振嘉1, 徐世红2, 徐彭寿2, 李嘉2, 麻茂生2, 张裕恒2   

  1. (1)Institute of Semiconductors, Academia Sinica, Beijing 100083, China; (2)Laboratory of Structure Analysis, University of Science and Technology of China, Hefei 230026, China
  • 收稿日期:1992-08-10 修回日期:1992-12-28 出版日期:1993-10-20 发布日期:1993-10-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China and by the Structure Research Laboratory, University of Science and Technology of China.

A STUDY ON ABSORPTION OF Na ATOMS ON Si(100) 2×1 SURFACES WITH DV-X$\alpha$ METHOD

XU SHI-HONG (徐世红)a, XU PENG-SHOU (徐彭寿)a, LI JIA (李嘉)a, MA MAO-SHENG (麻茂生)a, ZHANG YU-HENG (张裕恒)a, XU ZHEN-JIA (许振嘉)b   

  1. a Laboratory of Structure Analysis, University of Science and Technology of China, Hefei 230026, China; b Institute of Semiconductors, Academia Sinica, Beijing 100083, China
  • Received:1992-08-10 Revised:1992-12-28 Online:1993-10-20 Published:1993-10-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China and by the Structure Research Laboratory, University of Science and Technology of China.

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摘要： The Na absorption on Si(100) 2×1 surface is studied with quantum chemistry molecular cluster method. The calculated results show that the most favourable absorption site of Na is the cave site and the charge transfer of Na atom to Si is large when the Na coverage is smaller than 0.5 monolayer (ML). A Na chain is formed along the cave sites at the 0.5 ML Na coverage, the charge transfer then becomes small. The calculated density of states show that the Na atoms are metallic along the chain. At 1 ML coverage, the Na atoms occupy both the cave and pedestal sites and form a double-layer. There is a charge transfer of 0.5e from each Na atom to the Si surface. The calculated surface energy shows that the saturation absorption of Na on Si surface is 1 ML.

Abstract: The Na absorption on Si(100) 2×1 surface is studied with quantum chemistry molecular cluster method. The calculated results show that the most favourable absorption site of Na is the cave site and the charge transfer of Na atom to Si is large when the Na coverage is smaller than 0.5 monolayer (ML). A Na chain is formed along the cave sites at the 0.5 ML Na coverage, the charge transfer then becomes small. The calculated density of states show that the Na atoms are metallic along the chain. At 1 ML coverage, the Na atoms occupy both the cave and pedestal sites and form a double-layer. There is a charge transfer of 0.5e from each Na atom to the Si surface. The calculated surface energy shows that the saturation absorption of Na on Si surface is 1 ML.

中图分类号:  (Adsorption kinetics ?)

  • 68.43.Mn
68.35.Md (Surface thermodynamics, surface energies) 68.35.B- (Structure of clean surfaces (and surface reconstruction)) 68.47.Fg (Semiconductor surfaces)