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2008•Journal of Atomic and Molecular PhysicsRequires access

DFT study on the structure and properties of Mg_2B_n(n=4～9) clusters

Wu Zhi

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Abstract

Possible geometrical structures and relative stability of Mg2Bn(n=4～9) clusters are studied by using the hybrid density functional theory(B3LYP) with 6-31G basis sets.For the most stable isomers of Mg2Bn(n=4～9) clusters,the electronic structure,vibrational properties,ionization potential,HOMO-LUMO gap,charge properties and bond properties are analyzed.The calculated results show that there is a electronegative center with most of B atoms of cluster,the Mg atoms with positive charge are always located at apex of the cluster;The most stable isomers of Mg2Bn(n=4～9) clusters are changing gradually from planar structure to Three-Dimensional structure;and the clusters with n=4、8 are more stable than other clusters.

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Possible geometrical structures and relative stability of Mg2Bn(n=4～9) clusters are studied by using the hybrid density functional theory(B3LYP) with 6-31G basis sets.For the most stable isomers of Mg2Bn(n=4～9) clusters,the electronic structure,vibrational properties,ionization potential,HOMO-LUMO gap,charge properties and bond properties are analyzed.The calculated results show that there is a electronegative center with most of B atoms of cluster,the Mg atoms with positive charge are always located at apex of the cluster;The most stable isomers of Mg2Bn(n=4～9) clusters are changing gradually from planar structure to Three-Dimensional structure;and the clusters with n=4、8 are more stable than other clusters.

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Available abstract

Possible geometrical structures and relative stability of Mg2Bn(n=4～9) clusters are studied by using the hybrid density functional theory(B3LYP) with 6-31G basis sets.For the most stable isomers of Mg2Bn(n=4～9) clusters,the electronic structure,vibrational properties,ionization potential,HOMO-LUMO gap,charge properties and bond properties are analyzed.The calculated results show that there is a electronegative center with most of B atoms of cluster,the Mg atoms with positive charge are always located at apex of the cluster;The most stable isomers of Mg2Bn(n=4～9) clusters are changing gradually from planar structure to Three-Dimensional structure;and the clusters with n=4、8 are more stable than other clusters.

Key concepts: Cluster (spacecraft), Chemistry, Density functional theory, Ionization energy, Charge (physics), Ionization, Crystallography, Electronic structure

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