Pseudo-two-dimensional Structures (HXYH)_3n2H_6n (XY = GaN, SiC, GeC, SiSi, GeGe; n = 1-3): Density Functional Characterization of Structures and Energetics

Kormos, B. L.; Cramer, C. J.; Gladfelter, W. L.
J. Phys. Chem. A 2006, 110, 494.

Hybrid density functional calculations with effective core potential basis sets are performed for monomeric Group-13/15 and Group-14/14 analogs of cyclohexane as well as for three different pseudo-two-dimensional structures that can be formed from expanding one and two concentric rings around the central one (trans-fused chairs, a rolling combination of trans- and cis-fused chairs, and cis-fused boats). Varying contributions from torsional strain, angle strain, electrostatics, and non-traditional H-H hydrogen bonding lead to different orderings and magnitudes of motif energies in the various systems, with homoatomic SiSi and GeGe systems preferring the trans-fused chair alternative and heteroatomic systems GaN, SiC, and GeC preferring the rolling chair. Decomposition of structure energies into characteristic fragment contributions indicates that pseudo-one-dimensional rods of poly(imidogallane) are thermodynamically more stable than any of the pseudo-two-dimensional structures.

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