Infrared Spectra and Vapor Pressures of Crystalline C2N2, with Comparisons to Crystalline HCN
Reggie L. Hudson,
Perry A. Gerakines
Abstract:In a continuation of our work on nitriles, we have examined cyanogen (C2N2) as a crystalline solid, comparing the results to our recent work on crystalline hydrogen cyanide (HCN). A density and refractive index for C2N2 ice were measured and used to prepare solid samples from which infrared (IR) spectra, band strengths, and optical constants were measured. The vapor pressures (sublimation pressures) of both C2N2 and HCN ices were determined with a quartz-crystal microbalance at temperatures relevant to Titan's… Show more
“…The VFs of γ-SiC slightly varied, whereas the VFs of gas molecules suffered a significant variation due to deformation through adsorption (Table ). The values in the parentheses represent the VFs of isolated gas molecules, which satisfies previous reports. − The decrease in stretching VFs of the gas molecules represents an increase in bond lengths and vice versa, which verifies the data listed in Table . No imaginary VFs are observed in the complex systems, which suggests that all of the adsorbed geometries have stable configurations, i.e., the adsorption of the selected gases on the selected sites is dynamically possible.…”
This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional theory calculations. γ-SiC was revealed to be a stable semiconducting nanoflake confirmed by a negative cohesive energy, real vibrational frequencies, and a 1.749 eV energy gap. The adsorption of COCl 2 , HCN, PH 3 , AsH 3 , CNCl, and C 2 N 2 toxic gases on the γ-SiC nanoflake is also studied, which revealed an attractive gas−nanoflake interaction with the adsorption energy ranging from −0.21 to −0.38 eV. The adsorption results in a significant charge transfer between gas−adsorbent complexes. A significant variation in the energy gap and electrical conductivity was observed due to gas adsorption. γ-SiC showed maximum sensitivity at room temperature for CNCl gas. The entire process of adsorption is exothermic and thermodynamically stable. γ-SiC showed a high absorption coefficient over 10 4 orders with a significant variation in the absorption peak intensity and blue peak shifting. According to the quantum theory and reduced density gradient analysis, all of the gases are physisorbed on the γ-SiC nanoflake due to van der Waals interactions. The obtained results signify the usability of γ-SiC as a potential toxic gas sensor.
“…The VFs of γ-SiC slightly varied, whereas the VFs of gas molecules suffered a significant variation due to deformation through adsorption (Table ). The values in the parentheses represent the VFs of isolated gas molecules, which satisfies previous reports. − The decrease in stretching VFs of the gas molecules represents an increase in bond lengths and vice versa, which verifies the data listed in Table . No imaginary VFs are observed in the complex systems, which suggests that all of the adsorbed geometries have stable configurations, i.e., the adsorption of the selected gases on the selected sites is dynamically possible.…”
This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional theory calculations. γ-SiC was revealed to be a stable semiconducting nanoflake confirmed by a negative cohesive energy, real vibrational frequencies, and a 1.749 eV energy gap. The adsorption of COCl 2 , HCN, PH 3 , AsH 3 , CNCl, and C 2 N 2 toxic gases on the γ-SiC nanoflake is also studied, which revealed an attractive gas−nanoflake interaction with the adsorption energy ranging from −0.21 to −0.38 eV. The adsorption results in a significant charge transfer between gas−adsorbent complexes. A significant variation in the energy gap and electrical conductivity was observed due to gas adsorption. γ-SiC showed maximum sensitivity at room temperature for CNCl gas. The entire process of adsorption is exothermic and thermodynamically stable. γ-SiC showed a high absorption coefficient over 10 4 orders with a significant variation in the absorption peak intensity and blue peak shifting. According to the quantum theory and reduced density gradient analysis, all of the gases are physisorbed on the γ-SiC nanoflake due to van der Waals interactions. The obtained results signify the usability of γ-SiC as a potential toxic gas sensor.
“…In addition, Figure 3 shows the TPD curves of three products whose formation could only be confirmed by the QMS during thermal desorption of the irradiated ice samples: C 2 15 N 2 , C 2 H 2 O, and H 15 NCO. IR features corresponding to C 2 H 2 O and H 15 NCO could not be unambiguously detected as their position overlapped with the CO and carbon chain oxide IR bands, respectively (van Broekhuizen et al 2004;Hudson & Ferrante 2020); while the expected C 2 15 N 2 IR integrated absorbance was below our detection limit (Hudson & Gerakines 2023). Formation of C 2 H 2 O was detected in Experiments 1-3 but, like H 2 CO, it significantly decreased in the ice irradiated at 10.0 K. Formation of H 15 NCO was only detected in the samples irradiated at 4.7 and 8.0 K, while formation of C 2 15 N 2 was only observed in the ice irradiated at 10.0 K. We note that the assignment of all identified products was confirmed in Martín-Doménech et al (2020) after energetic processing of isotopically labeled CO:N 2 :H 2 ice samples.…”
Ice chemistry in the dense, cold interstellar medium (ISM) is probably responsible for the formation of interstellar complex organic molecules (COMs). Recent laboratory experiments performed at T ∼ 4 K have shown that irradiation of CO:N2 ice samples analog to the CO-rich interstellar ice layer can contribute to the formation of COMs when H2 molecules are present. We have tested this organic chemistry under a broader range of conditions relevant to the interior of dense clouds by irradiating CO:15N2:H2 ice samples with 2 keV electrons in the 4–15 K temperature range. The H2 ice abundance depended on both, the ice formation temperature and the thermal evolution of the samples. Formation of H-bearing organics such as formaldehyde (H2CO), ketene (C2H2O), and isocyanic acid (H15NCO) was observed upon irradiation of ice samples formed at temperatures up to 10 K, and also in ices formed at 6 K and subsequently warmed up and irradiated at temperatures up to 15 K. These results suggest that a fraction of the H2 molecules in dense cloud interiors might be entrapped in the CO-rich layer of interstellar ice mantles, and that energetic processing of this layer could entail an additional contribution to the formation of COMs in the coldest regions of the ISM.
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