کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417802 | 1506933 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations](/preview/png/5417802.png)
چکیده انگلیسی
Cubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 868, Issues 1â3, 15 November 2008, Pages 37-41
Journal: Journal of Molecular Structure: THEOCHEM - Volume 868, Issues 1â3, 15 November 2008, Pages 37-41
نویسندگان
Elena Konstantinova, Alexandre Jr., Paulo M.V.B. Barone, Sócrates O. Dantas, Douglas S. Galvão,