Cluster modeling approach of a silicon surface using semiempirical methods반경험적 분자궤도 계산법을 이용한 실리콘 표면 모사를 위한 클러스터에 관한 연구
When clusters are used as a model for the bulk or the surface in calculations, it is necessary to saturate the peripheral dangling bonds of boundary atoms. In this study, we employ flourine atoms and compare the results with the widely used practice where hydrogen atoms are used as terminal atoms. Using AM1 and PM3 semiempirical methods, surface reconstruction of Si(100) (2×1) is selected for test calculations. Effects of hydrogen and flourine terminal atoms are investigated for different sizes of clusters. Optimal strategies to model surface by clusters are discussed.
- Advisors
- Lee, Yoon-Supresearcher; 이윤섭researcher
- Description
- 한국과학기술원 : 화학과,
- Publisher
- 한국과학기술원
- Issue Date
- 1997
- Identifier
- 112780/325007 / 000953257
- Language
- eng
- Description
학위논문(석사) - 한국과학기술원 : 화학과, 1997.2, [ v, 45 p. ]
- Keywords
Reconstrucrion; Silicon (100) $2 \times 1$ surface; Cluster approach; Semiempirical method; Dangling bond; 클러스터 크기효과; 재배열; 실리콘 (100) $2 \times 1$ 표면; 반경험적 분자궤도 계산법; Cluster size effect
- Appears in Collection
- CH-Theses_Master(석사논문)
- Files in This Item
- There are no files associated with this item.
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