- Tytuł:
- Simulation study of topological point defects in graphitic layer - curvature effect and pair correlation function analysis
- Autorzy:
- Hawelek, L.
- Powiązania:
- https://bibliotekanauki.pl/articles/1075560.pdf
- Data publikacji:
- 2016-09
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
81.05.ue
61.72.J-
61.43.Bn
61.66.Fn
61.05.C- - Opis:
- The effect of three types of topological defects, single vacancy, double vacancy and the Stone-Thrower-Wales defect on the atomic arrangement in a single graphitic layer is studied using computer simulations. The topological defects were positioned on the perfect hexagonal graphitic layer 20 Å in diameter with different distance from the layer edge and then the geometry of the system was independently optimized using the reactive bond order potential, the semi-empirical quantum-chemical PM7 and the density functional theory method. Curvature and the distortion of the graphitic layer caused by the defects are analyzed and their influence on the pair correlation function is discussed.
- Źródło:
-
Acta Physica Polonica A; 2016, 130, 3; 811-816
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł