Structure and energetic of B_n (n = 2–12) clusters: Electronic structure calculations

Abstract

ABSTRACT:The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of small and neutral B n (n ϭ 2-12) clusters have been investigated using density functional theory (DFT), B3LYP with 6-311ϩϩG(d,p) basis set. Linear, planar, convex, quasi-planar, three-dimensional (3D) cage, and open-cage structures have been found. None of the lowest energy structures and their isomers has an inner atom; i.e., all the atoms are positioned at the surface. Within this size range, the planar and quasi-planar (convex) structures have the lowest energies. The first and the second energy differences are used to obtain the most stable sizes. A simple growth path is also discussed with the studied sizes and isomers. The results have been compared with previously available theoretical and experimental works.

Density functional study of AlBn clusters for n=1–14

“…The pure B n clusters are quite stable at n = 5, 8, 10, 12 in Refs. [19,20] and at n = 5, 8, 11 in Ref. [18], whereas they are relatively less stable at n = 6, 9, 11 (from Refs.…”

“…[18], whereas they are relatively less stable at n = 6, 9, 11 (from Refs. [19,20]) and at n = 6, 9 11 in Ref. [18].…”

“…Thus, it is seen from the results of Refs. [18][19][20] that the adsorption energies of the boron clusters of n = 5, 8, 10, 11 and 12 look relatively quite smaller. From our findings maxima in Fig.…”

“…Boron is an electron-deficient semimetal and has a short covalent radius. Because of its high melting point and hardness it has been the subject of many studies [13][14][15][16][17][18][19][20]. Depending on the synthesis condition and the amount of boron, it has the ability to influence the structure and phase composition of materials [13,14].…”

Double Aromaticity in Monocyclic Carbon, Boron, and Borocarbon Rings Based on Magnetic Criteria

“…[4] In the configurations shown, C 10 H 5 À has 10 p + six radial electrons, C 8 H 4 has 10 p + two radial electrons, and [10]trannulene has 10 radial electrons occupying MOs comprised of inward pointing p AOs. Unlike carbon [41][42][43][44][45][46][47][48][49][50][51][52][53][54][55] and boron clusters, [25,[82][83][84] borocarbons are practically unknown as a class, despite several examples of remarkable structures. [85][86][87][88][89] Thus, three C 3 B 4 isomers have planar hexacoordinate carbons.…”