Abstract
New structurally stable compounds-superaluminotetrahedrane (Al104H32), supersilicotetrahedrane (Si104H32) and mixed superaluminosilicotetrahedrane (Al64Si40H32) constructed on the basis of the diamond crystal lattice in which the carbon atoms are replaced by, respectively, Al4 and Si4 tetrahedra and which are supramolecular models of corresponding aluminum and silicon crystal structures—have been studied by the B3LYP/6-31G(d,p) density functional theory method. The small difference between the frontier orbital energies indicates that aluminum compounds can have electroconductive properties and silicon compounds can have semiconducting properties.
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