Some Factors Governing Ag+ and Cu+ Low Coordination in Chalcogenide Environments
作者： Etienne Gaudin , Florent Boucher , Michel Evain
关键词: Chalcogenide 、 Electronic band structure 、 Electronegativity 、 Charge density 、 Coordination number 、 Physical chemistry 、 Inorganic chemistry 、 Chalcogen 、 Alkali metal 、 Chemistry 、 Electronic structure
摘要: Abstract The factors influencing the low coordination of Cu+ and Ag+d10 cations in chalcogenides are analyzed by means FLAPW band structure calculations. study shows that metal s/d orbital mixing is predominant factor, agreement with most previous research reports. It also quantitatively d10 cation polarization reduced when chalcogen electronegativity decreases, thus increases going from oxides to tellurides. calculation results make clear fact element can be raised for a given enhancing influence through charge transfer an alkali metal. Finally, shift behavior Ag+ shown related their different polarizabilities.
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