Oxygen chemisorption on the PbS(001) surface: Quantum-chemical modeling |
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| Authors: | A S Zyubin T S Zyubina L V Yashina V I Shtanov |
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| Institution: | (1) Institute of Problems of Chemical Physics, Russian Academy of Sciences, Institutskii pr. 18, Chernogolovka, Moscow oblast, 142432, Russia;(2) Moscow State University, Moscow, 119992, Russia |
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| Abstract: | The structure and stability of local centers involving a different number of oxygen atoms on the surface of crystalline lead sulfide (001) were calculated in the framework of the cluster approach by the hybrid density functional theory B3LYP method. The trends of the formation of such centers and changes in the core electron binding energies for the sulfur and lead atoms constituting these centers were considered. |
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