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Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

“…Hence, the triplet BaSi dimer with electronic state of 3 P is the ground state structure. This configuration is similar to previous TMSi (TM = W, Mo, Fe and Ag) [31][32][33][34], which have the most stable structures with a spin triplet or quintet configuration. The bond length of triplet BaSi dimer is 3.44 Å, which is longer than that of Si-Si (2.28 Å).…”

Silicon clusters doped with an yttrium metal atom impurity

“…Stimulated by these experimental results, considerable computational efforts focused on small silicon clusters doped with noble (Cu) 4–7 and TM (Cr, Mo, W) 8–11 atoms in the range of experimentally detected sizes to understand the size dependence in the geometric, energetic, and bonding properties of these clusters. In addition, there is an intense recent effort dealing with the structures and stability of cage‐like TM@Si n clusters 12–19.…”

“…In a series of computations 4–9, 12–14, 20, we studied the geometric and electronic properties of silicon clusters doped with noble and TM atoms (Cu, Sc, Cr, Mo, W, and Ir). In a recent contribution 20, we studied the geometric, energetic, and bonding properties of ScSi n ( n = 1–6) clusters at the B3LYP/6‐311+G( d ) level and compared the behaviors of these systems with those of CuSi n 4–7 and TMSi n (TM = Cr, Mo, W) clusters 8–10.…”

Structures and stability of metal-doped GenM (n = 9, 10) clusters

“…1 This discovery has stimulated a lot of theoretical and experimental studies on the metal-doped silicon clusters. [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] For example, photoelectron spectroscopy was used to show that EuSi 12 is the smallest encapsulated cage structure among Eu-Si clusters. 4 First-principles calculation showed that WSi 12 cluster exhibits high stability dues to its closed-shell electronic structure.…”