NOYOB MIS METALL KLASTERLARINING GEOMETRIK TUZILISHINI KOMPYUTER EKSPERIMENTI ORQALI TADQIQ ETISH
Ключевые слова:
Kompyuter eksperimenti, molekulyar dinamika usuli, klaster, kam atomli klasterlar, past energiyali klasterlarАннотация
Maqolada MD usuli yordamida kam energiyaga ega kichik neytral mis metall klasterlarining geometrik tuzilmalarini modellashtirish natijalari keltirilgan. Atomlararo o‘zaro ta’sir jarayonlarini hisoblash uchun EAM (Embedded-atom method) potentsialidan foydalanildi. Cun (n = 2-60) klasterlarining kompyuter modellari yaratildi. Cun (n = 2-60) klasterlarining geometrik shakllari o‘rganildi va strukturaviy parametrlar (Cu-Cu bog‘lanish masofasi) hisoblab chiqildi. MD tajribasida olingan natijalar haqiqiy tajribalarda olingan natijalar bilan solishtirildi.
Библиографические ссылки
Böyükata M., Belchior J.C. (2008). Structural and energetic analysis of copper clusters: MD study of Cun (n = 2-45). J. Braz. Chem. Soc., Vol. 19, No. 5, 884-893.
Kabir M., Mookerjee A., Bhattacharya A.K. (2004). Copper clusters: electronic effect dominates over geometric effect. Eur. Phys. J. D 31, 477-485.
Jug K., Zimmermann B. (2002). Structure and stability of small copper clusters. J. Chem. Phy., Vol 116, No 11.
P. Calaminici, A. M. Ko¨ster, N. Russo, D. R. Salahub. A density functional study of small copper clusters: Cun (n<5).
Francisco E. Jorge, Igor B. Ferreira, Danilo D. Soprani and Thieberson Gomes. Estimating the Impact of an All-Electron Basis Set and Scalar Relativistic Effects on the Structure, Stability, and Reactivity of Small Copper Clusters. https://doi.org/10.5935/0103-5053.20150261
Gong Heng-Feng, Li Gong-Ping and Jia Yan-Hui. Isomers of the Cu5 cluster: a density function theory study. https://doi.org/10.1088/1674-1056/20/3/033105
Murray S. Daw., Baskes M.I. (1984). Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. J. Phy. Rev., Vol 29, No 12, 6443-6453.
Bogatikov Е.V., Bityutskaya L.A., Shebanov A.N. (2013). Modelirovanie nanoklasterov metodom molekulyarnoy dinamiki. Izdatelsko-poligraficheskiy tsentr Voronejskogo gosudarstvennogo universiteta, S.10-24.
Michael P. Allen. (2004). Introduction to Molecular Dynamics Simulation. Computational Soft Matter, John von Neumann Institute for Computing, NIC series Vol. 23, pp. 1-28.
Kuzmin, V.I., Tytik, D.L., Belashchenko, D.K. et al. Structure of silver clusters with magic numbers of atoms by data of molecular dynamics. Colloid J 70, 284–296 (2008).
https://docs.lammps.org/Manual.html
https:// chemapps.stolaf.edu/jmol/docs/
Загрузки
Дополнительные файлы
Опубликован
Как цитировать
Лицензия
Copyright (c) 2024 Нодирбек Иброхимов, Akbarali Rasulov, Azamat To‘xtasinov
Это произведение доступно по лицензии Creative Commons «Attribution» («Атрибуция») 4.0 Всемирная.
