Silicon dioxide as possible solid keeper of carbon dioxide
UDC
538.911; 536.422Abstract
Quantum mechanical calculations of the first principles were used for the modelling conjectured compound Sil-xCxO2, which could be synthesized from the silicon dioxide in the form of β-cristobalite by way of partially substitution of SiO2complexes to molecules CO2. The modelling shows, that the compound Sil-xCxO2 is quasi-resistant, if the content of CO2in it doesn't exceed 37 %. The conditions of the stability of ring-shaped nanoparticles, such as Si6-nCnO12, as possible germs for the formation of Sil-xCxO2 compound from molecules SiO2 and CO2 were also examined.
Keywords:
silicon dioxide, carbon dioxide, first-principle calculationsReferences
- Iota V., Yoo C.-S., Cynn H. Quartzlike Carbon Dioxide: An Optically Nonlinear Extended Solid at High Pressures and Temperatures // Science. 1999. Vol. 283. P. 1510-1513.
- Pressure-Induced Solid Carbonates from Molecular CO$_2$ by Computer Simulation // Science. 1999. Vol. 284. P. 788-790.
- Nonmolecular carbon dioxide (CO2) solids // Science. 2000. Vol. 287. P. 11a1-11a3.
- A transformation of carbon dioxide to nonmolecular solid at room temperature and high pressure // J. Appl. Phys. 2007. Vol. 102. P. 053501-0535015.
- AAmorphous silica-like carbon dioxide // Nature. 2006. Vol. 441. P. 857-860.
- Transition pathway of CO2 crystals under high pressures // Phys. Rev. B. 2008. Vol. 77. P. 184101-1841015.
- Six-fold coordinated carbon dioxide VI // Nature Materials. 2007. Vol. 6. P. 34-38.
- Montoya J.A., Rousseau R., Santoro M., Gorelli F., Scandollo S. Mixed Threefold and Fourfold Carbon Coordination in Compressed CO2 // Phys. Rev. Lett. 2008. Vol. 100. P. 163002-1630024.
- Inhomogeneous Electron Gas // Phys. Rev. 1964. Vol. 136. P. B864-B871. %10
- Self-Consistent Equations Including Exchange and Correlation Effects // Phys. Rev. 1965. Vol. 140. P. A1133-A1138.
- Pseudopotential theory of cohesion and structure // In: Ehrenreich H., Seitz F., Turnbull D., editors. Solid State Physics, New York: Academic Press. 1970. Vol. 24. P. 38-249.
- Ground State of the Electron Gas by a Stochastic Method // Phys. Rev. Lett. 1980. Vol. 45. P. 566-569.
- Self interaction correction to density functional approximations for many electron systems // Phys. Rev. B. 1981. Vol. 23. P. 5048-5079.
- Accurate and simple density functional for the electronic exchange energy // Phys. Rev. B. 1986. Vol. 33. P. 8800-8802.
- General norm-conserving pseudopotentials // Phys. Rev. B. 1989. Vol. 40. P. 2980-2991.
- Efficacious form for model pseudopotentials // Phys. Rev. Lett. 1982. Vol. 48. P. 1425-1428.
- Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density functional theory // Comp. Phys. Commun. 1999. Vol. 119. P. 67-165.
- Efficient pseudopotentials for plane-wave calculations // Phys. Rev. B. 1991. Vol. 43. P. 1993-2006.
- Влияние кислорода на структуру и электронные свойства нанокластеров кремния Si$_n$ $(n = 5,6,10,18)$ // Физика и техника полупроводников. 2008. Том 42. Вып. 7. С. 817-822.
- Quantum-mechanics simulation of carbon nanoclusters and their activities in reactions with molecular oxygen // Comp. Mater. Sci. 2006. Vol. 36. P. 159-165.
- Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics // Comp. Phys. Commun. 1997. Vol. 107. P. 187-238.
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