Adel Reisi-Vanani

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Two conditions are important to obtain appropriate substances for hydrogen storage; high surface area and fitting binding energy (BE). Doping is a key strategy that improves BE. We investigated hydrogen adsorption onto twenty six nitrogen disubstituted isomers of sumanene (C19N2H12) by MP2/6-311++G(d,p)//B3LYP/6-31+G(d) and M06-2X/6-31+G(d) levels of(More)
Hydrogen storage; Binding energy; Physisorption; BSSE; Corannulene; Carbon nanostructure Abstract Substitution of the peripheral H atoms in the corannulene molecule as a carbon nanostructure by OH, CH3, NH2 and NO2 groups on the molecular hydrogen physisorption was evaluated at MP2/6-31G(d) level of theory. Two orientations of hydrogen were used on the(More)
Nucleus independent chemical shift (NICS) criterion was used to gauge the amount of aromaticity in a lot of publications in two last decades. Non-planar molecules with many polygons in different sheets that make angle together have not been studied by this criterion. Perhaps, one ascribes this deficiency to NICS index, but we think it is concern to(More)
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