Комп’ютерне моделювання металевих наночастинок, адсорбованих на графені

О. В. Хоменко, А. А. Бєсєдіна, К. П. Хоменко, Р. Р. Чернущенко

Сумський державний університет, вул. Римського-Корсакова, 2, 40007 Суми, Україна

Отримано 03.03.2022; остаточна версія — 11.04.2022 Завантажити PDF logo PDF

Анотація
За допомогою комп’ютерного моделювання досліджується вплив нанесених атомів Al, Pd, Co, Au, Ni на одношарову графенову підкладинку. Комп’ютерне моделювання розпорошення наночастинок на основі методу молекулярної динаміки реалізовано за технологією NVIDIA®CUDATM. За результатами модельних розрахунків досліджено загальну поведінку системи. Проведено експерименти з вивчення розпорошення атомів різних металів за різних початкових умов системи. На основі цих напорошень аналізується поведінка на початку взаємодії нанесених атомів з підкладинкою. Порівняно часові залежності латерального положення центру мас наночастинок і сили підкладинки протягом експерименту для різних матеріалів, що напорошуються. Досліджено поведінку повної та потенціальної енергій, температури й імпульсу системи. Показано, що спостерігається стрибок сумарної енергії та температури, а також зміна поведінки імпульсу та сили підкладинки при досягненні атомами Карбону графену для всіх осаджень.

Ключові слова: комп’ютерна модель, молекулярна динаміка, напорошення, графен, наночастинка, атомно-силова мікроскопія.

Citation: O. V. Khomenko, A. A. Biesiedina, K. P. Khomenko, and R. R. Chernushchenko, Computer Modelling of Metal Nanoparticles Adsorbed on Graphene, Progress in Physics of Metals, 23, No. 2: 239–267 (2022); https://doi.org/10.15407/ufm.23.02.239


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