Structural and electronic properties of semiconductor binary microclustersA(m)B(n) (A,B = Si,Ge,C): A B3LYP-DFT study - art. no. 195312

Structural and electronic properties of semiconductor binary microclusters A(m)B(n) (A,B = Si,Ge,C) have been investigated using the B3LYP-DFT method in the range s=m+n less than or equal to 10. Full structural optimization a nd frequency analyses are performed with the basis of 6-311 G(3df). Geometr ies of A(m)B(n) binary clusters are found to follow similar structural patt erns with lower symmetries when compared with corresponding elemental Si, a nd Ge-s in this size range. The optimized structures have either singlet or triplet ground states, depending on specific cluster size, cluster composi tion, and configurations. Similar to the ionization potentials of Ge-s clus ters in the same size range, the calculated vertical ionization potentials of SimGen vary with an even-odd alternation in the range of s = 2-7, a glob al minimum at s = 8 (Cs Si4Ge4) and an obvious recovery at s = 9 (C2vSi5Ge4 ) and s = 10 (C3vSi6Ge4). Both Si4Ge6 and Si6Ge4 are predicted to be specie s with high stabilities and possible to be produced experimentally.