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| Type |
Poster Presentation |
| Area |
물리화학 |
| Room No. |
포스터발표장 |
| Time |
4월 20일 (목요일) 11:00~12:30 |
| Code |
PHYS.P-52 |
| Subject |
Theoretical study about the formation of two-dimensional molecular network on Au(111) |
| Authors |
윤영상, 김도환1,*
한국원자력연구원 원자력화학연구부, Korea
1전북대학교 화학교육과, Korea
|
| Abstract |
We investigated self-assembly of (S)-β-benzyl-γ-aminobutyric acid, rationally designed amino acid, on Au(111) using density functional theory calculations. The ring-shaped cluster at low coverage is stabilized by intra- and intermolecular hydrogen bonding between ammonium and carboxylate group. The degree of stabilization depends on the number of self-assembled molecules, and the hexamer is the most favorable among various self-associated molecular clusters. The change of the ring-shaped cluster into two-dimensional molecular domains at monolayer coverage was also investigated. Theoretically simulated STM images from the optimized molecular network are consistent with experimentally observed features. |
| E-mail |
dhk201@jbnu.ac.kr |
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119th General Meeting of the KCS