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배균택 대한화학회 2019 Bulletin of the Korean Chemical Society Vol.40 No.8
We investigate neutral and charged silicon oxide clusters (Si nO n, n = 1?7) using density functional theory (DFT) calculations. For searching a local minimum structure of neutral, cationic, and anionic silicon oxide clusters, ab initio Monte Carlo (MC) simulations are used. Local minimum structures founded from simulations are again calculated using DFT calculations to find a global minimum structure. Relative energies based on total energy differences between the most stable structure and the possible isomers obtained from the calculation are reported. For studying structural properties of silicon oxide clusters, the PBE functional is used with DGDZVP and CEP-121G* basis sets. These basis sets are compared with each other and with the DGDZVP and 6?311?+?G* basis sets, which are also compared with each other in terms of their electronic properties. Thus, the PBE/DGDZVP model is the best choice for large silicon oxide clusters calculations. Examinations are performed on the Si?O distances, Si-O-Si average bond angles, atomization energies per atom, second difference in energies, HOMO?LUMO gaps, adiabatic ionization potentials, and adiabatic electron affinities. All calculations use Gaussian09 program.
NH₃-O₂-Ar 혼합기체의 점화 과정에서 H₂기체의 첨가 효과에 관한 연구
신권수,배균택 崇實大學校 2000 論文集 Vol.30 No.1
The addition effect of H₂on ignition of NH₃-O₂-Ar mixtures was examined in the temperature range of 1521-2193 K and the pressures in the range of 0.86-1.78 bar behind reflected shock waves. The ignition delay times were measured by monitoring pressure profiles and the OH emissions at 1.0 cm from the end wall. To complement the experiment, computer modeling study of the ignition of NH₃-O₂-Ar mixtures was carried out using various mechanisms reported previously.
이지수,배균택 대한화학회 2023 대한화학회지 Vol.67 No.5
In this study, the H2O reaction with SiO clusters was investigated using ab initio Monte Carlo simulations and density functional theory calculations. Three chemistry models, PBE1/DGDZVP (Model 1), PBE1/DGDZVP (Si atom), and aug-cc-pVDZ (O and H atoms), (Model 2) and PBE1/aug-cc-pVDZ (Model 3), were used. The average bond lengths, as well as the relative and reaction energies, were calculated using Models 1, 2, and 3. The average bond lengths of Si-O and O-H are 1.67-1.75 Å and 0.96-0.97 Å, respectively, using Models 1, 2, and 3. The most stable structures were formed by the H transfer from an H2O molecule except for Si3O3-H2O-1 cluster. The Si3O3 cluster with H2O exhibited the lowest reaction energy. In addition, the Bader charge distributions of the SinOn and (SiO)n-H2O clusters with n = 1-7 were calculated using Model 1. We determined that the reaction sites between H2O and the SiO clusters possessed the highest fraction of electrons.
변호균,김인현,권효식,배균택 대한화학회 2017 Bulletin of the Korean Chemical Society Vol.38 No.11
In this study, we evaluate three functionals (B3LYP, PBE, and M06) and 29 basis sets to find a suitable model to calculate silicon oxide clusters using density functional theory. The experimental values of electron affinities and vertical detachment energies of SiO2 and Si2O4 clusters were compared with the calculated ones using combinations of the three functionals and 29 basis sets. The calculated SiO bond lengths and SiOSi angles of Si2O7 cluster were also compared with the experimental values. Our conclusion is that the PBE/DGDZVP model is the best for calculating the structural and electronic properties of silicon oxide clusters.
CumSiOm+1 클러스터(m = 0 - 7)의 분자구조 그리고 전기적 특성에 관한 이론 연구
나호현,남성현,이기윤,장예슬,윤덕영,배균택 대한화학회 2016 대한화학회지 Vol.60 No.4
안정된 구조로 알려진 산화구리 클러스터(CunOn, n = 1 - 8)를 이용하여 구리 원자를 규소 원자로 치환하여 CumSiOm+1 (m = 0 - 7)의 안정된 구조를 최적화하였다. B3LYP/LANL2DZ의 이론수준에서 계산하였으며 중성과 하전된 안정된 구조를 계 산하였다. 구리원자를 규소 원자로 치환으로 인한 구조적 변화를 위해 결합길이, 결합각, 그리고 Mulliken 전하를 계산하였 다. 클러스터의 상대적 안정성을 구하기 위해 second differences in energy를 계산하였고 전기적 특성을 연구하기 위해 이온화 에너지와 전자친화도 계산을 수행하였다.
Cu<sub>m</sub>SiO<sub>m+1</sub> 클러스터(m = 0 - 7)의 분자구조 그리고 전기적 특성에 관한 이론 연구
나호현,남성현,이기윤,장예슬,윤덕영,배균택,Na, Ho-Hyun,Nam, Seong-Hyun,Lee, Gi-Yun,Jang, Ye-Seul,Yoon, Duck-Young,Bae, Gyun-Tack 대한화학회 2016 대한화학회지 Vol.60 No.4
안정된 구조로 알려진 산화구리 클러스터(Cu<sub>n</sub>O<sub>n</sub>, n = 1 - 8)를 이용하여 구리 원자를 규소 원자로 치환하여 Cu<sub>m</sub>SiO<sub>m+1</sub> (m = 0 - 7)의 안정된 구조를 최적화하였다. B3LYP/LANL2DZ의 이론수준에서 계산하였으며 중성과 하전된 안정된 구조를 계산하였다. 구리원자를 규소 원자로 치환으로 인한 구조적 변화를 위해 결합길이, 결합각, 그리고 Mulliken 전하를 계산하였다. 클러스터의 상대적 안정성을 구하기 위해 second differences in energy를 계산하였고 전기적 특성을 연구하기 위해 이온화 에너지와 전자친화도 계산을 수행하였다. We investigated the structures and electronic properties of Cu<sub>m</sub>SiO<sub>m+1</sub> clusters with m = 0 - 7. For these clusters, we replaced a Cu atom in the copper oxide clusters with a Si atom. The B3LYP functional and LANL2DZ basis set were used for optimization of the molecular structures of all neutral and charged clusters. The bond distances, bond angles, and Mulliken charges were calculated to study the structural properties. In addition, in order to understand the electronic properties, we examined the ionization energies, electronic affinities, and second differences in energies.