The structures of eleven sulfide compounds including methanethiol, ethanethiol, dimethyl sulfide, ethyl methyl sulfide, di‐tert‐butyl sulfide, thiacyclopentane, thiacyclobutane, 5‐thiabicyclo [2.1.1] hexane and 7‐thiabicyclo [2.2.1] heptane have been calculated to agree with experimental data, along with the vibrational spectra of the first three of these. The heats of formation of 24 sulfides (including mercaptans) have also been calculated to agree with experimental data. In general, the force field for sulfides seems to be similar in accuracy with that for hydrocarbons.
In this work, effect of chirality on gas adsorption property of semiconducting single-wall carbon nanotubes (SWCNTs) is reported for the first time. First principles simulation of the interaction of three different chirality SWCNTs with different gas molecules is performed maintaining equilibrium tube–molecule distance. Results are obtained employing density functional theory, using the Atomistic toolkit simulation package (ATK-DFT). Nanotube density of states is observed to vary significantly due to interaction with different types of gases as well as for same gas if chirality of SWCNTs varies. The most significant finding is, the change in DOS near Fermi level is highest in mod 2 type semiconducting SWCNT for different gas molecules irrespective of donor or acceptor. Thus, proper selection of chirality of SWCNT is important to make nanotube based gas sensor and mod 2 types semiconducting SWCNTs should get preference over mod 1 type as a sensing element so as to get better sensitivity.
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