Nan@Tetracyanoethylene (n=1-4) systems: Sodium salt vs Sodium electride
Publish place: Chemical Review and Letters، Vol: 3، Issue: 4
Publish Year: 1399
نوع سند: مقاله ژورنالی
زبان: English
View: 395
This Paper With 11 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
JR_CHRL-3-4_008
تاریخ نمایه سازی: 17 فروردین 1400
Abstract:
Electrides are interesting and promising materials with cavity-trapped electrons which can be used as source of electron donor in different systems. Hereby, we have explored the possible formation of electride materials based on tetracyanoethylene (TCNE) backbone at MP2 computational level. This is achieved by systematic addition of up to four Na atoms to TCNE backbone. Our results predict high thermodynamic stability in the Nan@TCNE (n=1-4) systems. Moreover, based on the evaluation of four criteria, non-nuclear attractor (NNA), electron localization function (ELF), electron density laplacian (∇^2 ρ(r)), and non-linear optical (NLO), TCNE-Na1 and TCNE-Na2 and TCNE-Na4 species are conventional donor-acceptor systems (lithium salt). In contrast, the TCNE-Na3 species can be introduced as sodium electride with cavity-trapped electrons. Therefore, Na:TCNE ratio is very significant factor to provide species with electride feature through the addition of Na atoms to TCNE backbone.
Keywords:
Authors
Navid Salehi
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Esmail Vessally
Department of Chemistry, Payame Noor University, Tehran, Iran
ladan edjlali
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Ibon Alkorta
Instituto de Química Médica (CSIC), Juan de la Cierva, ۳, Madrid ۲۸۰۰۶, Spain
Moosa Eshaghi
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
مراجع و منابع این Paper:
لیست زیر مراجع و منابع استفاده شده در این Paper را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود Paper لینک شده اند :