کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1232944 | 968799 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The properties of small fullerenol cluster (C60(OH)24)7: Computer simulation
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The nanosystem composed of only as few as seven fullerenols C60(OH)24 molecules was studied using the molecular dynamics (MD) technique. The interaction was taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential, which generates both translational and anisotropic rotational motions of each fullerenol. The radial distribution function, the mean square displacement, the Lindemann index, the translational and angular velocity correlation functions of fullerenol have been calculated for several energies of the nanosystem. We provide also the in-depth evidence of the solid-liquid phase transition in the investigated cluster. The comparison with the properties of pure fullerene cluster (C60)7 is provided. The study are motivated by the expected diverse biological applications of water-soluble fullerenols.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 79, Issue 4, 15 August 2011, Pages 819-823
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 79, Issue 4, 15 August 2011, Pages 819-823
نویسندگان
A. PiÄ
tek, A. Dawid, Z. Gburski,