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Comparative Study of Frontier Orbitals and Molecular Electrostatic Potential Surfaces of Oxygen Nano Clusters by First Principles
並列摘要
The study of the properties of nanoclusters is important from various fundamental and applications points of view. A comparative study of the frontier orbitals, and the molecular electrostatic potential (MEP) surfaces of the oxygen nano clusters O4 and O8 has been carried out using first principles. The lower value of the frontier orbital energy gap in the case of O8 makes it a softer molecule as compared to O4. The difference in the MEP surfaces clearly predicts the difference in the active sites for electrophilic and nucleophilic interactions in the case of the two clusters.
並列關鍵字
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Liu, Y. T. (2007). 鎳鋅銅亞鐵磁薄膜於鈦酸鍶、氧化鎂與玻璃基板上之成長、結構與磁性 [master's thesis, National Taiwan University]. Airiti Library. https://doi.org/10.6342/NTU.2007.01074
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