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Solid state density functional calculations for the group 11 monohalides.
Tilo Söhnel1, Holger Hermann, Peter Schwerdtfeger
1Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand. t.soehnel@auckland.ac.nz
The Journal of Physical Chemistry. B
|July 21, 2006
Summary
Group 11 monohalides exhibit diverse solid-state structures. Relativistic effects significantly influence gold halide structures, leading to unique chainlike arrangements and stability differences.
Area of Science:
- Solid-state chemistry
- Inorganic chemistry
- Materials science
Background:
- Group 11 monohalides (copper, silver, gold halides) display varied crystal structures.
- Copper halides typically adopt zinc blende, silver halides rock salt structures.
- Gold halides exhibit unique chainlike structures due to relativistic effects.
Purpose of the Study:
- To systematically investigate the solid-state structures of all group 11 monohalides.
- To explore experimentally known and unknown structural modifications.
- To compare the relative stability of these diverse structures.
Main Methods:
- Scalar relativistic density functional theory (DFT) calculations.
- Theoretical investigation of known and hypothetical solid-state structures.
- Comparative stability analysis of different halide modifications.
Main Results:
- Detailed electronic structure calculations for copper, silver, and gold halides.
- Identification of structural preferences influenced by relativistic effects in gold compounds.
- Relative stability rankings for various known and predicted structures.
Conclusions:
- Relativistic effects are crucial for understanding gold halide structures and stability.
- DFT provides a robust framework for predicting and comparing solid-state structures.
- The study offers insights into the structural diversity of group 11 monohalides.