کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1545636 997598 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Spin polarized bonding analysis of endohedral boron nitride nanocages: Density functional theory study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Spin polarized bonding analysis of endohedral boron nitride nanocages: Density functional theory study
چکیده انگلیسی

Spin polarized bonding analysis has been performed for B24N24 and its endohedral alkali metal derivatives (M@B24N24, M=Li, Na, K). The method used is density functional theory (DFT) with hybrid functional B3LYP to evaluate spin-polarized natural bond orbitals (NBO). In the spin-polarized endohedral B24N24 models BN σ bonding occupancies decrease and the π bonding interactions vanish in the encapsulated cluster structure. The donor–acceptor interactions of NBOs change due to trapped atom. Encaged alkali atoms impact bonding characteristics of the nanocluster and establish new NBO interactions within the cluster structure.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 42, Issue 9, July 2010, Pages 2314–2318
نویسندگان
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