کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1443684 1509480 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dynamical charge tensors and infrared spectra of the crystalline α-quaterthiophene polymorph phases from first-principles calculations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد بیومتریال
پیش نمایش صفحه اول مقاله
Dynamical charge tensors and infrared spectra of the crystalline α-quaterthiophene polymorph phases from first-principles calculations
چکیده انگلیسی

Infrared intramolecular vibrations and lattice modes for both the crystalline α-quaterthiophene (4T) polymorph phases are investigated by using the modern theory of polarization combined with density functional theory. For the first time, Born effective charge tensors and far- and mid-infrared responses for both the polymorph phases of 4T have been calculated. We have also proposed an assignment of the main spectral infrared signatures of the 4T polymorph phases. These assignments could be of particular interest in the far-infrared domain for the understanding of the electronic transport of these materials.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Synthetic Metals - Volume 156, Issues 7–8, 5 April 2006, Pages 519–524
نویسندگان
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