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
a Laboratory of Structure Analysis, University of Science and Technology of China, Hefei 230026, China; b Institute of Semiconductors, Academia Sinica, Beijing 100083, China
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.
Received: 10 August 1992
Revised: 28 December 1992
Accepted manuscript online:
Fund: Project supported by the National Natural Science Foundation of China and by the Structure Research Laboratory, University of Science and Technology of China.
Cite this article:
XU SHI-HONG (徐世红), XU PENG-SHOU (徐彭寿), LI JIA (李嘉), MA MAO-SHENG (麻茂生), ZHANG YU-HENG (张裕恒), XU ZHEN-JIA (许振嘉) A STUDY ON ABSORPTION OF Na ATOMS ON Si(100) 2×1 SURFACES WITH DV-X$\alpha$ METHOD 1993 Acta Physica Sinica (Overseas Edition) 2 745
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