Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp074627g
Title: Studies of chemisorbed tetracene on Si(111)-7×7
Authors: Yong, K.S.
Zhang, Y.P. 
Yang, S.-W.
Wu, P.
Xu, G.Q. 
Issue Date: 13-Dec-2007
Source: Yong, K.S., Zhang, Y.P., Yang, S.-W., Wu, P., Xu, G.Q. (2007-12-13). Studies of chemisorbed tetracene on Si(111)-7×7. Journal of Physical Chemistry A 111 (49) : 12266-12274. ScholarBank@NUS Repository. https://doi.org/10.1021/jp074627g
Abstract: The chemisorption of tetracene on the Si(111)-7×7 surface was studied using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. On the basis of the STM results and dimension analysis, two types of binding configurations were proposed. One of the configurations involves the di-a reaction between two C atoms of an inner ring with an adatom-rest atom pair on the substrate to give rise to an unsymmetrical butterfly structure. Tetracene in another configuration possesses four C-Si bonds that are formed via di-a reactions between the C atoms at the terminal rings with two center adatom-rest atom pairs within one-half of the surface unit cell. Besides, two other binding modes were proposed based on the dimension compatibility between the tetracene C and the substrate Si dangling bonds even though their identifications through the STM images are nonexclusive. Structural modeling and adsorption energies calculations were carried out using the DFT method. Factors affecting the relative thermodynamic stabilities based on the calculation results and the relative populations of tetracene in the different binding configurations as observed experimentally were discussed. © 2007 American Chemical Society.
Source Title: Journal of Physical Chemistry A
URI: http://scholarbank.nus.edu.sg/handle/10635/94927
ISSN: 10895639
DOI: 10.1021/jp074627g
Appears in Collections:Staff Publications

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