کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1408681 | 1501689 | 2017 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Dispersion-corrected DFT study on the structural transformations and absorption properties of crystalline 3â²-Amino-3â²-deoxyadenosine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
In this work, the structural, electronic and absorption properties of crystalline 3â²-Amino-3â²-deoxyadenosine (3â²-AD) under hydrostatic compression of 0-300Â GPa have been studied by using density functional theory with dispersion correction. The crystal structure of 3â²-AD was relaxed using three types of exchange correlation energy and two types of van der Waals corrections at ambient conditions. The results indicate that PBE-TS is the best functional for studying 3â²-AD. In addition, the c-direction is much stiffer than the a- and b-axis at 0-150Â GPa, suggesting the 3â²-AD crystal is anisotropic in the certain pressure region. Besides, pressured-induced formations of covalent bonds in P1 and P1z molecules results the formation of new four-atom ring at 110Â GPa, and new five-atom ring at 290Â GPa, resceptively. Then, the analysis of the band gap and DOS (PDOS) of 3â²-AD indicate that its electronic character changes from insulator at 90Â GPa into semiconductor, but the electron transition is much different at 110Â GPa. Moreover, the relatively high optical activity with the pressure increases of 3â²-AD is seen from the absorption coefficients, and two obvious structural transformations are also observed at 50Â GPa and 100Â GPa, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1128, 15 January 2017, Pages 151-161
Journal: Journal of Molecular Structure - Volume 1128, 15 January 2017, Pages 151-161
نویسندگان
Ying Guo, Xingqiang Zhao, Qingqing Liu,