Ab initio study of thermodynamic properties, IR spectra and electrical properties of Cu.OH nanosemiconductor

作者：Pournamdari Elham^*; Monajjemi Majid; Zare Karim

来源：Life Science Journal-Acta Zhengzhou University Overseas Edition, 2012, 9(4): 1729-1738.

• Ab initio
• HOMO and LUMO
• IR spectra
• nanosemiconductor
• Thermodynamic property
• hyperfine spectroscopic parameters

Cupric oxide is a p-type semiconductor has received a considerable attention due to their interesting properties, such as high-temperature superconductors, optical switch and anode electrodes for batteries. In this theoretical study thermodynamic properties and hyperfine spectroscopic parameters of this novel compound are carried out within a density functional methods (B3LYP, B1LYP and B3P86) employing 6-31G+ (d) basis set. All calculations were performed using GAUSSIAN 98 packages of program. Thermodynamic properties of Cu.O.H..nanocluster as well as IR data and spectra were obtained. In addition we are carrying out more detailed studies of the electronic and chemical properties of this compound such as HOMO and LUMO energies which have been used to explicate data regarding charge transfer within the molecule. HOMO and LUMO gap revealed that Cu.O.H. has obvious delocalization, making it have good stability, high voltage differences and its semiconductors property. [Elham Pournamdari, Majid Monajjemi and Karim Zare. Ab initio study of thermodynamic properties, IR spectra and electrical properties of Cu.O.H. nanosemiconductor. Life Sci J 2012;9(4):1729-1738] (ISSN:1097-8135). http://www.lifesciencesite.com. 264

• 出版日期2012