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Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide

Meysam Najafi

Abstract


The possibility of dichloroacetylene-sensing on carbon nanocone sheet and carbon germanium nanocone sheet surfaces has been investigated. The effects of nitrogen functionalization and dimethyl sulfoxide on the adsorption of dichloroacetylene gas on carbon nanocone sheet and carbon germanium nanocone sheet surfaces were investigated. Results reveal that adsorption of dichloroacetylene on studied nanocone sheets were exothermic. Results show that, adsorption energy value of dichloroacetylene on carbon germanium nanocone sheet surface were more negative than corresponding values of carbon nanocone sheet. Results reveal that, N functionalization and dimethyl sulfoxide, increase and decrease the absolute adsorption energy value of dichloroacetylene on studied nanocone sheets, respectively. These results show that, there were good linearity dependencies between adsorption energy and orbital energy values of studied nanocone sheets.


Keywords


COSMO; DMSO; nanocone sheet; C2Cl2; sensor

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DOI: http://dx.doi.org/10.17344/acsi.2016.2702

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