کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5450378 1398500 2017 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
ترجمه فارسی عنوان
مدل حل مسئله مداوم با یکپارچگی محاسبات اولیه برای سطوح جامد
کلمات کلیدی
اصول اولیه، رابط آب جامد،
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی
The structural and reactivity properties of the solute in aqueous solution are vital in chemistry and condensed matter physics. In order to understand the detailed adsorption structures and reaction processes on the solid surfaces or liquid/solid interfaces, the solvation effect should be considered in the realistic first-principle calculation. In this work, a periodic continuum solvation model (PCSM) was implemented into a mixed Gaussian and plane-wave density functional theory (DFT) program, CP2K/Quickstep. The reliability of such approach is carefully examined for several typical systems. The results exhibit that the current application can give the accurate solvation energy and reaction pathway for the clusters compared with the available theoretical and experimental ones. We further extend the application to water adsorption on the periodic slab systems, such as metal and semiconductor surface systems. The results reveal that both the adsorption structures and reaction processes are significantly affected by the solvation effect.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Progress in Natural Science: Materials International - Volume 27, Issue 2, April 2017, Pages 283-288
نویسندگان
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