کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1810067 1525223 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional theory based molecular dynamics simulation study on the bulk modulus of multi-shell fullerenes
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Density functional theory based molecular dynamics simulation study on the bulk modulus of multi-shell fullerenes
چکیده انگلیسی

We investigate the bulk modulus of single- and double-shell fullerenes as a function of diameter and shell distance at various temperatures using the DFT-based molecular dynamics simulation method. We found that total energies depend on the diameter and shell distance. The obtained results indicate that, with increasing diameter of single-shell fullerenes, the bulk modulus increases up to C180 fullerene and then decreases for larger diameter fullerenes. The bulk modulus of double-shell fullerenes is higher than both its internal and external constructing fullerenes and decreases as the shell distance increases. The bulk moduli of the considered systems are very weakly affected by the temperature.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 423, 15 August 2013, Pages 1–5
نویسندگان
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