کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234526 | 968829 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (XÂ =Â Li+, Na+, K+)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (XÂ =Â Li+, Na+, K+) DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (XÂ =Â Li+, Na+, K+)](/preview/png/1234526.png)
چکیده انگلیسی
Based on the D6d-symmetrical C24H12, the equilibrium geometries, electronic structures, Infrared and Raman spectra, reaction energies, the energy gaps, and BSSE- and Zero-Point-corrected binding energies of endohedral fullerenes X@C24H12 (XÂ =Â Li+, Na+, K+) have been calculated by first-principle density functional theory (DFT) at B3LYP/6-31G(d) level of theory. The results suggest that the average bond lengths of endohedral fullerenes are longer than those of the empty cage. And in the endohedral fullerenes, Li+@C24H12 is only favorable in energy, and can stably exist. The stable order of three endohedral fullerenes is Li+@C24H12Â >Â Na+@C24H12Â >Â K+@C24H12, this indicates that the reaction energies and binding energies are in excellent agreement with the energy gaps between the frontier orbitals in the aspect of stability. All may provide a theoretical reference for further applications in the fields of materials physics and chemistry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 73, Issue 1, July 2009, Pages 67-71
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 73, Issue 1, July 2009, Pages 67-71
نویسندگان
Sheng Peng, Xiao Jun Li,