Density functional theory study of Mg n Ni 2 ( n = 1–6) clusters

Self Cite

The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg 2 Ni n (n = 1-8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital (NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg 2 Ni 2 , Mg 2 Ni 4 , and Mg 2 Ni 6 clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

Section: Methodssupporting

confidence: 85%

“…It has a big difference from the flat triangular structures of pure Ni 3 cluster [9] and the linear structure of MgNi 2 . [19] Beginning from n = 2, the system appears three-dimensional configuration. The most stable structure of Mg 2 Ni 2 cluster 2a is tetragonal structure and two Mg atoms occupy the same side.…”

Section: Geometrymentioning

confidence: 99%

Density functional theory study of Mg₂Ni_n(n= 1−8) clusters

Zhang¹,

Li²,

Sheng³

2014

Self Cite

“…Conversely, their contribu-123102-8 tions to the total magnetic moment will become smaller. [21][22][23][24] In Fig. 11, the cluster with an atom staying in its center (especially the close-packed hexagonal cluster with two atoms staying in its center) has the smallest spin density, almost invisible.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

Structure and magnetic properties of Os_n(n= 11 ∼ 22) clusters

Zhang

Chen

et al. 2013

“…The HOMO-LUMO energy gap E gap reflects the ability for electrons to jump from occupied orbital to unoccupied orbital. [39,40] For the most stable structures of the pure Si n+1 and SrSi n clusters, the size dependence of the E gap are plotted in Fig. 6.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Structure, stability and electronic properties of SrSi _n ( n = 1–12) clusters: Density-functional theory investigation

Zhang¹,

Qin²,

Ma³

et al. 2014

Geometric structures, stabilities, and electronic properties of SrSi n (n = 1-12) clusters have been investigated using the density-functional theory within the generalized gradient approximation. The optimized geometries indicate that one Si atom capped on SrSi n−1 structure and Sr atom capped Si n structure for difference SrSi n clusters in size are two dominant growth patterns. The calculated average binding energy, fragmentation energy, second-order energy difference, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital (HOMO-LUMO) gaps show that the doping of Sr atom can enhance the chemical activity of the silicon framework. The relative stability of SrSi 9 is the strongest among the SrSi n clusters. According to the mulliken population and natural population analysis, it is found that the charge in SrSi n clusters transfer from Sr atom to the Si n host. In addition, the vertical ionization potential, vertical electron affinity, and chemical hardness are also discussed and compared.