کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1547898 997648 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and electronic properties of lithium endohedral doped carbon nanocapsules
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Structural and electronic properties of lithium endohedral doped carbon nanocapsules
چکیده انگلیسی

Endohedral lithium and lithium ion doped carbon nanocapsule (CNC) systems have been theoretically investigated by performing semi-empirical molecular orbital method at the level of PM3 (UHF and/or RHF) type quantum chemical treatment in order to explore the energetics and electronic structures. The geometries of the studied systems have been optimized and the molecular properties, energies, some selected molecular orbital eigenvalues and dipole moments of the studied capsules are reported. Molecular dynamics simulations have been also performed to study the structural properties and energetics of endohedral lithium and lithium ion doped CNCs.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 36, Issue 2, February 2007, Pages 211–216
نویسندگان
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