کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6594438 | 1423665 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters](/preview/png/6594438.png)
چکیده انگلیسی
The current research was undertaken to investigate the structural, electrical, and optical properties of C20 fullerene decorated with different numbers of lithium (Li) atoms on its surface. The stability of the structure increased as the number of lithium atoms increased. Increasing the number of lithium atoms around C20 from one to four slightly increased the Eg (energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital). Increasing the number to five or six narrowed the Eg. The electrical properties such as ionization potential (I), electron affinity (A), chemical potential (μ), global hardness (η), global softness (γ), global electrophilicity (Ï), and electronegativity (Ï) were also calculated. The polarizability (α) and first hyperpolarizability (β0), which correspond to the linear optical and nonlinear optical properties, respectively, were also calculated. An intense increase in β0 was recorded as the effect of five Li atoms adsorbed onto the C20 surface. The results of this study can be used to design and fabricate nanomaterials with adjustable electro-optical properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 21, Issue 5, May 2018, Pages 541-546
Journal: Comptes Rendus Chimie - Volume 21, Issue 5, May 2018, Pages 541-546
نویسندگان
Zohreh Khajehali, Hamid R. Shamlouei,