Journal
MATERIALS RESEARCH EXPRESS
Volume 3, Issue 11, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/3/11/115702
Keywords
electron density property; electron localization function; atoms in molecules; natural resonance theory; covalence
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Funding
- Natural Science Foundation of China [U1404210]
- Innovative Research Team (in Science and Technology) at the University of Henan Province [13IRTSTHN017]
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Systematic theoretical investigations have been performed to understand the periodicity, structures, and interactions of the coinage metal halide series, M2X2 (M = Cu, Ag and Au, X = F-I). Mechanisms of M-X and M-M interactions were investigated by natural bond orbital analyses, natural resonance theory, electron localization function, electron density deformation, and atoms in molecules theory, and visualized by reduced density gradient analyses. Periodic trends are found in the bond length, stability, and covalent nature of the M-X and M-M interactions. As expected, Au-Au and Au-X interactions contain enhanced and increased covalence when halogens become heavier.
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