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Study of absorption Ag ion in C24 with external electrical field by DFT computational chemistry method in gas phase

عنوان مقاله: Study of absorption Ag ion in C24 with external electrical field by DFT computational chemistry method in gas phase
شناسه (COI) مقاله: SASTECH05_254
منتشر شده در پنجمین کنفرانس بین المللی پیشرفت های علوم و تکنولوژی در سال 1390
مشخصات نویسندگان مقاله:

Mohammad Erfan Zand - Department of Chemistry, Islamic Azad University, Firooz abad Branch , P. O. Box ۷۴۷۱۵-۱۱۷۴۵ Firooz abad , Fars, Iran
Narges Bagheri
Iman ghorori
Asghar Rakeb

خلاصه مقاله:
In this work study external electrical field effect in stability between Ag ion and C24 in deferent places by computational chemistry method. Nowadays by theoretical calculations can be discovered manyproperties of materials in Nano level set so that the results with experimental results. Increasing the processing power of computers allows heavy calculations on molecules have been possible. C24 There is a form of carbon such as a ball is round and has unique properties that are interesting to study. Inthis research by simulation Ag ion in center of C24 and study of deferent places stability by (HOMO-LUMO-GAP) HLG energy and by replace Ag ion we found the best point in 2 A0 center of C24. When apply external electrical field With intensities 10, 20, 30 and 40 au (1 au = 27.2107 ev) Zcoordinates we understand that change HLG energy with increased field was more . Study again Ag ion position with external electric field to center of C24. In this paper we got conclusion that by increasing external electrical field changes are increase too and can be found the best absorption site by changing electrical field. All calculated in gas phase with Gaussian 03w package of program by B3LYP method at 6-31G* level of standard basis set

کلمات کلیدی:
C24 , Computational Chemistry , External electrical field , Absorption

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/157545/