Organic ligand mediated evolution from aluminum-based superalkalis to superatomic molecules and one-dimensional nanowires

Remarkable static and dynamic nonlinear optical responses of Al13-TCNQ/F4-TCNQ complexes: a quantum chemical study

“…The optimized neutral Al 13 is an icosahedron. A length range (2.747–2.947 Å) of the nearest-neighbor Al–Al bonds fits well with the previous theoretical values of 2.767–2.967 Å (GGA calculation), 28 2.734–2.901 Å (MP2/6-311+G(2d)), 31 2.71–3.12 Å (BPW91/LanL2DZ), 32 and 2.75–2.86 Å (PBE0/def2-SVP), 23 and is comparable to the experimental value of 2.864 Å. 33 Therefore, the PBE0 functional is excellent for the calculation of our molecules.…”

“…[19][20][21][22] A fascinating theoretical finding shows that the binding of the CNC 6 H 4 NC ligand to the Al 13 cluster can construct novel superatomic molecules [Al 13 (CNC 6 H 4 NC)PAl 12 and Al 13 (CNC 6 H 4 NC)CAl 12 ] with prominent NLO responses. 23 Additionally, many studies have been carried out on the adsorption of organic molecules (such as benzene, tetrahydrofuran, N-ethyl-2-pyrrolidone, and amino acid) on the Al 13 cluster. [24][25][26][27][28] Therefore, the Al 13 cluster can act as an electron acceptor to construct charge-transfer complexes.…”

Fabricating sub-nanometer materials through cluster assembly

“…[65][66][67] The combination of superatoms to share atoms in addition to electrons leads to the formation of a supermolecule. 68,69 Similar to atomic orbital hybridization, the orbitals of supermolecules could mix and transform into several hybridized superatomic orbitals, resulting in notable changes in electronic structures and properties.…”

On the Precise and Continuous Regulation of the Superatomic and Spectroscopic Behaviors of the Quasi-Cubic W4C4 Cluster by the Oriented External Electric Field

“…Nevertheless, one limitation of such a ligation strategy is that it cannot realize the continuous and precise regulation of the electronic properties of clusters because one can just connect integral ligands with the cluster core. Such drawback and our continuous interest in constructing superatoms ,,,− inspired us to consider whether there exists a simple strategy that can continuously and precisely tune the EA values of metal clusters.…”