Mahyar Rezvani
Department of chemistry, faculty of science, Arak branch, Islamic Azad University, Arak, Iran
[ 1 ] - Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations
Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...
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