Structures and stability of B-doped Al clusters: AlnB and AlnB2 (n=1–7)

Abstract

Various structural possibilities for Al(n)B(m) (n=1-7, m=1-2) neutral isomers were investigated using B3LYP6-311G(d) and CCSD(T)6-311G(d) methods. Our calculations predicted the existence of a number of previously unknown isomers. The B atom favors to locate over/inside of all clusters in this series. All structures of the Al(n)B (n=2-7) may be derived from capping/putting a B atom over/inside the Al(n) cluster. All Al(n)B(2) (n=1-5) may be understood as two substitutions of Al atoms by B atoms in the Al(n+2) molecule. The strong B-B bond is a dominant factor in the building-up principle of mixed Al(n)B(2) neutral clusters. The second difference in energy showed that the Al(n)B(m) clusters with even n+m are more stable than those with odd n+m. Our results and analyses revealed that the mixed Al-B clusters exhibit aromatic behaviors.

Structure, Ionization, and Fragmentation of Hydrogenated Aluminoboron Clusters: Al2B2H2n (n=0‐6)

“…Jiang et al. also obtained these two isomers . However, their first isomer corresponds to our second isomer which has a negative frequency.…”

Structural and Electronic Properties of Ti Doped Aluminum Clusters: Density Functional Theory Calculations

“…The lowest-energy structure of the Boron, 56 Phosphorus 31 doped Aluminum trimers were found to be a pyramid and rhombus structures, respectively. The lowestenergy structure of the Chromium, 40 Manganese, 40 Iron, 40 Cobalt 40 and Nickel 40 doped Aluminum trimers were found to be tetrahedral structure.…”

“…On the contrary, the pentamers with the Zinc doped has a Zinc atom occupying an external position. 32 Jiang et al 56 found that a planar structure with C 2v symmetry was found to be the energetically most favorable.…”

“…The lowest-energy structure of the Boron, 56 Phosphorus, 31 Chromium, 40 Manganese, 40 Iron, 40 Cobalt 40 and Nickel 40 doped Al 2 is an isosceles triangle with doped atoms at the apex from theoretical calculations. We determined that the lowest-energy structure for Al 2 Ti is an isosceles triangle ( Fig.…”

Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters AlnSim0/+ with n = 3–16 and m = 1, 2

“…26 Geometrical and electronic structures as well as physical and chemical properties of Al clusters doped by various common nonmetal dopants have also abundantly been investigated. [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45] Interaction of hydrogen molecules with Al n Rh 2 + with n ¼ 10-13 clusters was recently studied by mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. 46 A comparison of the IRMPD spectra with predictions obtained using DFT calculations showed that for n ¼ 10 and 11, a single H 2 molecule dissociates upon binding to the cluster, whereas for n ¼ 12 and 13, it adsorbs molecularly.…”