The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln0/−/+ (n = 1–5)

Nanoclusters and nanoalloys of group 13 elements (B, Al, and Ga): benchmarking of methods and analysis of their structures and energies

“…Our results are in agreement with the reported study by Wen et al . 28 Where, B 4 Al m ( m = 1–5) with ab initio CCSD(T) calculations showed that the Al atoms are generally arranged on the outermost (both 2D and 3D clusters) sites for the lowest energy alloy B 4 Al m structures. When the number of clusters is m = 1–2, the clusters frequently form planar or quasi-planar structures with the Anti-Van't Hoff/Le Bel motif, however when the number of clusters is m = 3–5, the clusters primarily exhibit 3D structures.…”

“…In recent years, experimental and theoretical studies on boron-aluminum nanoalloys have gained momentum. 15,27,28 Wen et al employed ab initio CCSD(T) calculations to examine B 4 Al n 0/À/+ (n = 1-5) and found that Al atoms tend to occupy peripheral positions in B-Al alloy clusters. 27 The global minima of B 4 Al n 0/À/+ (n = 1-5) feature 2c-2e bonds and multicenter pc-2e (p = 3-9) delocalized bonds, which contribute to the stability of boron-aluminum alloy clusters.…”

“…27 The global minima of B 4 Al n 0/−/+ ( n = 1–5) feature 2c–2e bonds and multicenter p c-2e ( p = 3–9) delocalized bonds, which contribute to the stability of boron–aluminum alloy clusters. 28 Additionally, gallium has been demonstrated to form nanoalloys with Al across various stoichiometry ranges. Ojha et al reported that for Ga (20− x ) Al x + , the specific heat peaks exceed the bulk melting temperatures.…”

Bismuth Infrared Star: Being at a Glance

“…This method is capable of providing not only Lewis's bonding elements (1c-2e lone pairs and 2c-2e "classical" bonds) but also a non-classic multi-center representation of delocalized bonds (nc-2e bonds, where n � 3), which allows to introduce the concepts of aromaticity naturally. AdNDP is effectively used to decipher the chemical bonding pattern of molecules, [24,25] solid materials, [28,29] and clusters, which is the most essential for the current work; more specifically, it was applied for describing and interpreting structure properties of Boron clusters, [30][31][32][33] Aluminum clusters, [34][35] Tin clusters, [36][37] Germanium [38][39][40] and many others. [41][42][43][44][45][46][47] This makes the approach adequate for bonding analysis of bismuth polycation clusters.…”

Study the Chemical Bonding of Heterometallic Trinuclear Cluster Containing Cobalt and Ruthenium: [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3] using QTAIM Approach

“…Releasing bridging hydrido ligands from the polyhydrido cluster lerrdorprnlsuoeorsnops multiple unoccupied coordination sites on the neighboring metal centers 4-increased toward splitting inactive chemical bonds, such as the C−C and C−H bonds of alkanes 7 . In modern quantum chemistry, Bader's theory of atoms in molecules (QTAIM) 8 is a good and complementary tool to the molecular orbital theory mro interpreting the bonding and predicting the properties of the molecular structures 9,10 . The key concept in the QTAIM theory is the distribution function of the electron density ρ(r).…”