Structures and Energetics of Be_nSi_n and Be_2nSi_n (n = 1−4) Clusters

Abstract

The structures and energies of Be(n)Si(n) and Be(2n)Si(n) (n = 1-4) clusters have been examined in ab initio theoretical electronic structure calculations. Cluster geometries have been established in B3LYP/6-31G(2df) calculations and accurate relative energies determined by the G3XMP2 method. The two atoms readily bond to each other and to other atoms of their own kind. The result is a great variety of low-energy clusters in a variety of structural types.

DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

“…Structure D is an octahedron of C 2v symmetry, with three atoms of each type forming triangles that intersect at right angles. The structure closely resembles the global minima of Be 3 Si 3 and Be 3 Ge 3 and is also observed among the isomers of Be 3 C 3 . Isomer F is the only structure of Be 3 Sn 3 that does not show a cage‐like structure.…”

“…There are not analogues to this structure among the carbides, silicides and germanides. Isomer B can be described as a distorted tetragonal prism of berylliums face capped with tin atoms, forming a hollow structure with D 2d symmetry also found in Be 8 Si 4 . The tin atoms in this structure are not bonded to each other and arranged forming a square of 4.289 Å sides.…”

“…A singlet lies 0.72 eV (16.67 kcal/mol) above the ground state and a quintet somewhat higher. The ground states of BeC, BeSi, and BeGe are also 3 Σ – with bond lengths of 1.67, 2.12, and 2.14 Å respectively, thus BeSn follows the trend of increasing bond length in the group.…”

“…The present study is grounded in previous examinations of clusters of beryllium with other elements of group IVA (Si, C, and Ge) and driven by the need to understand stability, bonding and structure in Be−Sn clusters per sé and in comparison to the corresponding silicides, carbides, and germanides. The combination of beryllium and tin is relatively scarce in chemistry.…”

Geometric structures and electron affinities of chlorine-doped silicon clusters

“…In recent years, considerable interest, both experimentally and theoretically, has focused on small atomic clusters [1][2][3][4][5][6][7][8][9][10]. The interest is in how the structures and properties of clusters approach those of the bulk material as the size increases.…”