Evolution of the properties of Al(sub n)N(sub n) clusters with size

Article Abstract:

A global optimization of stoichiometric (AlN)(sub n) clusters is performed using the basin-hopping (BH) method and the interactions with simple and realistic interatomic potentials is described. The results show that for the lowest energy isomer, that are classified as small, medium, large clusters where all the properties studied present different regimes according to the classification, and the isomers with n= 6 and 12 are specially stable with respect to the gain or loss of AlN molecules.

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Theoretical study of neutral and anionic group III nitride clusters: MnNn (M =Al, Ga, and In; n = 4-6)

Article Abstract:

The results of a theoretical study of MnNn (M =Al, Ga, and In; n = 4,5,6) neutral and anionic clusters are reported that focus on the changes in structural and electronic properties upon the addition of an electron to the corresponding neutral clusters. The atomic charge analysis showed that the extra electron is localized on the metal atoms, irrespective of the lowest energy structural configurations of these clusters.

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Theoretical study of structural and vibrational properties of Al3N3, Ga3N3, and In3N3

Article Abstract:

The results of a theoretical study of the nitride trimers (i.e., M3N3 with M=Al, Ga, and In) focusing on their structure, stability, and vibrational properties are reported. The calculated results reveal a distinct structural difference between the most stable isomers of Al, and those of Ga and In.

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