کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517409 | 1511604 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Useful applications of the electron localization function in high-pressure crystal chemistry
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Useful applications of the electron localization function in high-pressure crystal chemistry Useful applications of the electron localization function in high-pressure crystal chemistry](/preview/png/1517409.png)
چکیده انگلیسی
The main features of a new computational code aimed at the topological analysis of the electron localization function (ELF) in crystals are hereby presented. Besides the complete localization of all critical points, the code is able to determine the limiting surfaces that define the chemical regions associated with the so-found maxima (or attractors) of the ELF. Hence, integrations of density operators within these basins provide charges and volumes to cores, bonds and lone pairs. Two illustrative applications have been selected. Firstly, we examine the Z dependence of basin compressibilities in the elements of the first two rows of the periodic table, and secondly, we focus our attention on the chemical changes across the pathway of the zinc blende-rocksalt phase transition in BeO.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 69, Issue 9, September 2008, Pages 2204-2207
Journal: Journal of Physics and Chemistry of Solids - Volume 69, Issue 9, September 2008, Pages 2204-2207
نویسندگان
Julia Contreras-GarcÃa, Ángel MartÃn Pendás, Bernard Silvi, J. Manuel Recio,