Frequencies of Normal Vibrations Adsorptions Complexes of Oxygen on Silicon (111) Face, Calculation within a Cluster Approach
Journal Title: Фізика і хімія твердого тіла - Year 2014, Vol 15, Issue 2
Abstract
The structure of molecular adsorption complex of O2 molecule on Si(111) face as well as those of the products of its further transformations up to formation of SiO4 - tetrahedron has been examined by means of density functional theory method (B3LYP, 6-31G**) within a cluster approach. Theoretically found IR-spectra of the adsorption structures have been compared with available literature data.
Authors and Affiliations
M. I. Terebinska
Keywords
Related Articles
- EP ID EP299002
- DOI -
- Views 61
- Downloads 0
Edge Absorption of thin Films b–Ga2O3
Fundamental absorption edge of b–Ga2O3 thin films, obtained by radio-frequency ion-plasmous sputtering, was investigated, using the method of optical spectroscopy. It was ascertained that the optical band gap Eg increase...
Crystal ChemistryAnalysis of Ternary Phases in Systems Me-P-S(Se), where Ме – Ag, Cu, Zn, Cd, In, Tl, Sn, Pb
rystal structures ofternary thio(seleno)hypodiphosphates of metals of groups I-IV of the periodic system were analyzed. Chemical bonds in investigated phases were descripted on the base of interatomic distances in binary...
Features of Structural, Energy and Kinetic Characteristics of Hf1-xErxNiSn Solid Solution
The features of structural, energy state and electrokinetic characteristics were investigated for Hf1-xErxNiSn solid solution in the range: T = 80 – 400 K, x = 0 - 0.10. It was confirmed partly disorder crystal structure...
Heat Сapacity and Debye Temperature of CdTe, CdSe Crystals
Based on the results of ab initio quantum-chemical calculations of the crystal structure of molecular clusters the temperature dependence of the specific heat of CdTe and CdSe crystals at constant volume CV and constant...
Гідротермальний синтез 3D наночасток дисульфід молібдену/ вуглець
В роботі представлено результати присвячені синтезу 3D багатошарових наночасток дисульфід молібдену / вуглець методом гідротермального синтезу з застосуванням в якості міцелоутворювача катіонів цетилтриметиламонію. Елеме...