کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575283 | 1504347 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structures and band gaps of chains and sheets based on phenylacetylene units
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We investigate the electronic structures of polymers composed of Ï-conjugated phenylacetylene (PA) units, m-PA-based and p-PA-based wires, at the extended Hückel level of theory. It is demonstrated that these conjugated systems should have a variety of electric conductance. All of the one-dimensional (1D) chains and the two-dimensional (2D) sheet based on the m-PA unit are insulators with large band gaps of 2.56 eV because there is no effective orbital interaction with neighboring chains. On the other hand, p-PA-based 1D chains have relatively small band gaps that decrease with an increase in chain width (1.17-1.74 eV) and are semiconductive. The p-PA-based sheet called “graphyne”, a 2D-limit of the p-PA-based 1D chains, shows a small band gap of 0.89 eV. The variety of band electronic structures is discussed in terms of frontier crystal orbitals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 312, Issues 1â3, 6 June 2005, Pages 289-297
Journal: Chemical Physics - Volume 312, Issues 1â3, 6 June 2005, Pages 289-297
نویسندگان
Masakazu Kondo, Daijiro Nozaki, Masamitsu Tachibana, Takashi Yumura, Kazunari Yoshizawa,