کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425896 1395869 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Numerical study of growth and relaxation of small C60 nanoclusters
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Numerical study of growth and relaxation of small C60 nanoclusters
چکیده انگلیسی

We investigate by means of kinetic Monte Carlo simulations the growth and thermal relaxation of small fullerene nanoclusters modelled by the Pacheco-Prates Ramalho pair potential. The activation barriers for diffusion processes are calculated on the fly by the dimer method. The elementary transitions which are likely to occur around room temperature are figured out. We study island growth on a perfect fullerene cluster and obtain a morphological transition of the island with increasing temperature. At T = 150 K, the islands are small and irregular. Around room temperature, elongated chain islands are obtained while at higher temperature, they are compact with an anti-Mackay stacking. These island morphologies have been shown to influence the character of the growth. Thus, growing fullerene clusters are disordered with rough surface below T = 300 K whereas at T = 450 K the growth occurs facet-by-facet within the growing shell.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 5, 1 March 2006, Pages 995-1003
نویسندگان
, , ,