Please use this identifier to cite or link to this item: http://repository.vnu.edu.vn/handle/VNU_123/27098
Title: Ab-initio study of intermolecular interaction and structure of liquid cyclopentasilane
Authors: Pham Tien Lam
Ayumu Sugiyama
Takashi Masuda
Dam Hieu Chi
Tatsuya Shimod
Keywords: DFT;Cyclopentasilane;Liquid silicon
Issue Date: 2012
Publisher: ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Citation: ISIKNOWLEDGE
Abstract: We report on an ab initio calculation study of intermolecular interactions between cyclopentasilane (CPS) molecules in liquid CPS. Our calculations show that the SiAH bonds that are oriented toward the center of the ring of a CPS molecule play a significant role in the interaction between CPS molecules. This interaction results in the formation of special bonds between CPS molecules, which resemble hydrogen bonds. These hydrogen bonds cause a red shift of IR absorption peaks corresponding to the SiAH stretch vibration. The formation of hydrogen bonds in the liquid phase of CPS was further confirmed by ab-initio molecular dynamics simulations. The analysis of pair correlation functions has shown a significant contribution of hydrogen bonds to the structure of the CPS liquid system.
Description: TNS06879 ; CHEMICAL PHYSICS Volume: 400 Pages: 59-64 Published: MAY 25 2012
URI: http://repository.vnu.edu.vn/handle/VNU_123/27098
http://www.sciencedirect.com/science/article/pii/S0301010412000778
ISSN: 0301-0104
1873-4421
Appears in Collections:Bài báo của ĐHQGHN trong Web of Science

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