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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 49, Number 1
JKCSEZ 49(1)
February 20, 2005

Title	Molecular Orbital Studies for Na Chemisorption on the Ga-stabilized GaAs(100) Surface Ga-stabilized GaAs(100) 표면에서의 Na 화학흡착에 대한 분자궤도함수론적 연구
Author	Changhoon Lee, Jaeyong Jang, YoungHwan Park, Jinhui Kang, Hong Lee, Yong Gyoo Hwang, Kee Hag Lee* 이창훈, 장재용, 박영환, 강진희, 이 홍, 황용규, 이기학*
Keywords	ASED-MO, 클러스터 모델, 흡착위치, Na, GaAs(100)표면 , ASED - MO, Cluster Models, Chemisorption Adsorption, Na, GaAs(100) Surface
Abstract	모델 클러스터에 대한 총에너지 계산 방법을 사용하여 Ga-안정화 GaAs(100) 표면에 대한 알칼리 금 속 Na의 최적 흡착 위치와 흡착 거리를 연구하였다. 총 에너지관점에서 Na 원자는 표면에서 1.47 떨어진 가 교위치(모델 위치-III)에 가장 잘 흡착될 것으로 예상된다. 이 가교위치는 As 원소로부터 가장 멀리 떨어져 있 어 As의 영향을 가장 작게 받는 위치이다. Using the ASED-MO total energy calculations of the model clusters, we have investigated the adsorption site and the corresponding adsorption bond length of Na on the Ga-stabilized GaAs(100) surface. The bridge site (III) is the most stable site for the adsorption, and the distance between Na and the surface is 1.47 . Our calculations suggest that this bridge site (III), the furthest one from the As atoms, is the most effective adsorption site of Na. It suggests that Na may interact more effectively with Ga than with As in the low Na coverage.
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