کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1195045 | 1492388 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structures and charge distributions of cationic and neutral LinXm (X = Na and K)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structures, stability, and charge distributions in the LinXm (X = Na and K, n + m = 1–7, m = 1–2) neutral and cationic clusters have been investigated using B3LYP method. Structural optimizations and frequency analyses were performed with the basis set of 6-311G(d). Our results reveal that all LinXm clusters can be viewed as substitutions of peripheral Li atoms with Na or K atoms in the Lin+m. Atomic charges depend on its position and ability to obtain/lose electron. In various mixed lithium species, LinXm (n + m = even number) and LinXm+ (n + m = odd number) clusters are predicted to be more stable, which can be attributed to difficulty in removing an electron from the doubly occupied HOMO of a closed-shell system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Mass Spectrometry - Volume 253, Issues 1–2, 15 June 2006, Pages 104–111
Journal: International Journal of Mass Spectrometry - Volume 253, Issues 1–2, 15 June 2006, Pages 104–111
نویسندگان
Zhen-Yi Jiang, Kuo-Hsing Lee, Sheng-Tao Li, San-Yan Chu,