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2007•Journal of Xinjiang Normal UniversityRequires access

Application of Density Functional Theory in the Study of the Structure and Properties of Be_mB_n(m=1,2;n=1-4)clusters

Qin Chen

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Abstract

Based on the density functional theory(DFT),the possible geometries and relative stability of BemBn(m=1,2;n=1-4) have been investigated.For the most stable BemBn clusters,the vertically ionization potential(VIP),HOMO-LUMO(Eg),binding energy per atom(Eav) and bond properties are obtained.The results indicate that most of the optimized BemBn(m=1,2;n=1-4) clusters have planar structure,the B-B and B-Be bonds are coexisting in the clusters,but that the Be-Be bond are infrequent in the clusters.The calculated natural population analysis shows that there is an electronegative center in the cluster,and that the other B and Be atoms with positive charge are located at apexes of the clusters.It finds out that the BeB4 cluster is most stable among all BemBn clusters.

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What this paper is about

Based on the density functional theory(DFT),the possible geometries and relative stability of BemBn(m=1,2;n=1-4) have been investigated.For the most stable BemBn clusters,the vertically ionization potential(VIP),HOMO-LUMO(Eg),binding energy per atom(Eav) and bond properties are obtained.The results indicate that most of the optimized BemBn(m=1,2;n=1-4) clusters have planar structure,the B-B and B-Be bonds are coexisting in the clusters,but that the Be-Be bond are infrequent in the clusters.The calculated natural population analysis shows that there is an electronegative center in the cluster,and that the other B and Be atoms with positive charge are located at apexes of the clusters.It finds out that the BeB4 cluster is most stable among all BemBn clusters.

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Available abstract

Based on the density functional theory(DFT),the possible geometries and relative stability of BemBn(m=1,2;n=1-4) have been investigated.For the most stable BemBn clusters,the vertically ionization potential(VIP),HOMO-LUMO(Eg),binding energy per atom(Eav) and bond properties are obtained.The results indicate that most of the optimized BemBn(m=1,2;n=1-4) clusters have planar structure,the B-B and B-Be bonds are coexisting in the clusters,but that the Be-Be bond are infrequent in the clusters.The calculated natural population analysis shows that there is an electronegative center in the cluster,and that the other B and Be atoms with positive charge are located at apexes of the clusters.It finds out that the BeB4 cluster is most stable among all BemBn clusters.

Key concepts: Cluster (spacecraft), Density functional theory, Atom (system on chip), Ionization energy, Charge (physics), Crystallography, Chemistry, Ionization

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