Please use this identifier to cite or link to this item: http://repository.vnu.edu.vn/handle/VNU_123/32941
Title: Charge transfer at organic-inorganic interface of surface-activated PbS by DFT method
Authors: Nguyen, Thuy Trang
Luu, Manh Quynh
Tran, Van Nam
Keywords: Organic–inorganic interface PbS;4-Aminothiophenol;Charge transfer;Charge transfer
Issue Date: 2013
Publisher: ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Citation: ISIKNOWLEDGE
Abstract: Electronic structure of a surface-activated PbS by a bio-active molecule 4-aminothiophenol (4-ATP) was in-vestigated using density functional theory (DFT). The obtained results demonstrated the importance of charge transfer which accounted for theflipping of surface rumpling and the nature of the binding between the activated surface and the capping agent. The influence of 4-ATP–PbS topology on bonding nature between surface atoms was discussed. The capping-induced bonding nature shift was interpreted as surface core level shifts (SCLSs) of PbS.
Description: SURFACE SCIENCE Volume: 608 Pages: 67-73 Published: FEB 2013 ; TNS07347
URI: http://www.sciencedirect.com/science/article/pii/S0039602812003445
http://repository.vnu.edu.vn/handle/VNU_123/32941
ISSN: 0039-6028
Appears in Collections:Bài báo của ĐHQGHN trong Web of Science

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