The existence of noble gas containing protonated silicon monoxide complexes have been predicted theoretically through ab initio quantum chemical methods. The predicted HNgOSi(+) ions are obtained by insertion of a noble gas atom (Ng = He, Ne, Ar, Kr, and Xe) between the H and O atoms in SiOH(+) ion. The structural parameters, energetics, harmonic vibrational frequencies, and charge distributions have been analyzed by optimizing the minima and the transition state structures using second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and coupled-cluster theory (CCSD(T)) based techniques. The predicted HNgOSi(+) ions are found to be stable with respect to all possible 2-body and 3-body dissociation channels, except the dissociation path leading to the respective global minimum products. However, these ions are found to be kinetically stable with respect to the global minimum dissociation process as revealed from the finite barrier heights, which in turn can prevent the transformation of these metastable species to the global minimum products. Furthermore, the computed bond lengths, vibrational frequencies, and force constant values suggest that a strong covalent bond exists between the H and Ng atoms in HNgOSi(+) ions while the Ng and O atoms share a strong van der Waals kind of interaction. Charge distributions and bonding analysis indicate that HNgOSi(+) ions can be best represented as strong complexes between the [HNg](+) ions and OSi molecu
Quantum chemical theoretical calculations were performed to investigate the adsorption reaction of an ${\mathrm{O}}_{2}$ molecule or an O atom with a single dangling bond on the Si(111) surface and the desorption reaction of SiO gas from the O-adsorbed Si surface. The dissociative reaction of an ${\mathrm{O}}_{2}$ molecule requires an activation energy of $58 \mathrm{k}\mathrm{c}\mathrm{a}\mathrm{l}/\mathrm{m}\mathrm{o}\mathrm{l},$ whereas no potential-energy barrier exists in the reaction of an O atom. The most stable O-adsorbed species has a Si-O-Si bridging configuration. This configuration is formed by a conversion from the preceding metastable species where an O atom directly attaches to a surface dangling bond. It was revealed in the SiO desorption that the dissociation of two Si-Si bonds and one Si-O bond was responsible for the SiO generation. The activation energy of each dissociation was estimated to be $89$ and $44 \mathrm{k}\mathrm{c}\mathrm{a}\mathrm{l}/\mathrm{m}\mathrm{o}\mathrm{l},$ respectively. In addition, the consistency of the theoretical calculations for the kinetics of the oxygen adsorption and subsequent SiO desorption was examined under change in the size of the computational model clusters.
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