TY - JOUR ID - 15629 TI - Study of B12N12 and AlB11N12 Fullerene as H2S Absorbent and Sensor by Computational Method JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Kalateh, Khadijeh AU - Abdolmanafi, Arezou AD - Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini(RAH) Shahre Rey Branch, Islamic Azad University,Tehran, Iran Y1 - 2015 PY - 2015 VL - 2 IS - 1 SP - 1 EP - 7 KW - Hydrogen Sulfide KW - Boron Nitride Fullerene KW - B12N12 KW - Al-inserted KW - Density Functional Theory Calculations DO - 10.22034/ijnc.2015.15629 N2 - The absorption of the H2S on the small boron nitride fullerene (B12N12) and its Al-inserted analog was theoretically analyzed by density functional theory. The structural stability was based on the minimum energy and non-complex vibrational frequencies. Different sites and orientations of H2S, using the monomer unit, were considered. Compared with the weak physisorption on the pristine B12N12, the H2S molecule presents strong physisorption on both Al-inserted fullerene, as indicated by the calculated geometrical structures and electronic properties for these systems. It is suggested that the Al-inserted B12N12 presents high sensitivity to H2S. Based on calculated results, the Al-inserted B12N12 is expected to be a potential novel sensor for detecting the presence of H2S. UR - https://www.ijnc.ir/article_15629.html L1 - https://www.ijnc.ir/article_15629_e7b06d144612f9d12ec81dc3502388d4.pdf ER -