Structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths

Abstract

The structures, electronic properties, and recovery time of the NO₂ adsorbed C_3mN_m (m = 36 and 48) tubular clusters with different lengths have been investigated at PBE level. The results reveal that although the NO₂ is adsorbed, the structures of the C₁₀₈N₃₆ and C₁₄₄N₄₈ clusters are maintained. The NO₂C_3mN_m clusters with larger lengths are more structurally stable than corresponding NO₂C_3mN_m clusters with shorter lengths. The NO₂ embedded in the C_3mN_m clusters belongs to chemisorption. The recovery time of the NO₂ embedded in the C_3mN_m clusters is long (5.105 × 10⁻¹² s and 4.715 × 10⁻¹² s). However, those of the NO₂ embedded in the C_3mN_m(e2) clusters are very short (1.249 × 10⁻¹² and 1.268 × 10⁻¹² s). The O atoms of the NO₂C_3mN_m clusters obtain a few electrons from the other fragments of the NO₂C_3mN_m clusters except for the NO₂ adsorbed on the N and C borders of the C_3mN_m clusters. The NO₂ adsorbed on the different positions of the C_3mN_m clusters exhibit metallic characteristics and conductivity.