TY - JOUR ID - 99443 TI - Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies JO - Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry JA - AJCB LA - en SN - AU - Ariaei, Shaghayegh AD - Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran. Y1 - 2019 PY - 2019 VL - 1 IS - Issue 1 SP - 29 EP - 36 KW - Density functional theory KW - Adsorption KW - Fullerene KW - Sensor KW - Diatomic gas DO - 10.33945/SAMI/AJCB.2019.1.6 N2 - Density functional theory (DFT) calculations have been performed to investigate the adsorption of hydrogen (H2), nitrogen (N2) and carbon monoxide (CO) diatomic gaseous molecules at the surface of Li+ contained C16B8P8 fullerene-like nanostructure (Li+@C16B8P8). The evaluated results from the optimized structures indicated that the adsorption processes could be taken placed for the interacting gas and fullerene systems. Moreover, the electronic properties indicated that the electrical conductivities of Nano Clusters systems are changed after the adsorption processes, in which it could be a signal for detection or sensing of the existence of the gas in the environment. These changes lead to declining the HOMO/LUMO gap of the Fullerene-Like Nano Cage to its original value. As a finding of this work, it could be mentioned that the Li+@C16B8P8 fullerene-like nano cage could be considered as a suitable adsorbent for the CO, N2 and H2 gaseous. It means that the utilized Li+@C16B8P8 Fullerene-Like Nano Cage can detect the existence of gas in the environment. UR - https://www.ajchem-b.com/article_99443.html L1 - https://www.ajchem-b.com/article_99443_28270f17d28e40254286bc399ff06e1b.pdf ER -