Theoretical investigation about the attachment of Bis-GMA molecule onto the surface of SiO2

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 451

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شناسه ملی سند علمی:

DSCONF04_149

تاریخ نمایه سازی: 29 فروردین 1397

چکیده مقاله:

First-principle calculations based on density functional theory (DFT) have been carried out to investigate the adsorption of Bis-GMA onto the SiO2 monolayer. The obtained results demonstrated that the Bis-GMA molecule has been physically adsorbed onto the surface of SiO2 with the adsorption energy of about -0.83 eV. Moreover, exploring the electronic properties of the system upon the adsorption process have revealed that the SiO2 has preserved its intrinsic electronic properties as the Bis-GMA molecule bound to the surface. The results of the present work seem to be very useful in providing deep insight about interface interactions between biologically relevant molecules and inorganic nanostructures and are hoped to aid future experimental investigations in this topic.

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نویسندگان

Mohsen Jahanshahi

Nanotechnology Research Institute, School of Chemical Engineering, Babol University of Technology, Babol, Iran

Javad Ebrahimi

Nanotechnology Research Institute, School of Chemical Engineering, Babol University of Technology, Babol, Iran

Morteza Ghorbanzadeh Ahangari

Department of Mechanical Engineering, Faculty of Engineering and Technology,University of Mazandaran, Babolsar, Iran