The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si₆H_n/Si₆H (n = 3–14)

Abstract

ABSTRACT:The hydrogenated silicon clusters structures, electron affinities, and dissociation energies of the Si 6 H n /Si 6 H n Ϫ (n ϭ 3Ϫ14) species have been systematically investigated by means of three density functional theory (DFT) methods. The basis set used in this work is of double-plus polarization quality with additional diffuse s-and p-type functions, denoted DZPϩϩ. The geometries are fully optimized with each DFT method independently. Three different types of energy separations presented in this work are the adiabatic electron affinity (EA ad ), the vertical electron affinity (EA vert ), and the vertical detachment energy (VDE). The first SiOH dissociation energies D e (Si 6 H n 3 Si 6 H n-1 ϩH) for the neutral Si 6 H n and D e (Si 6 H n Ϫ 3 Si 6 H nϪ1 Ϫ ϩH) for the anionic Si 6 H n Ϫ species have also been reported.

Thermochemical Property Estimation of Hydrogenated Silicon Clusters

“…Considerable data exist for the theoretical geometries of the lowest energy structures of fully dehydrogenated silicon clusters and small hydrogenated silicon structures. − Small- to medium-sized silicon hydrides have been studied by Katzer, Sax et al − using theoretical investigations that quantify thermochemistry and the effects of anharmonic vibrations on thermochemistry. Moreover, the thermochemistry of larger hydrogenated clusters has been studied by Swihart et al Theoretical studies of strained, polycyclic silicon hydrides were presented by Zhao and Gimarc and by Nagase and co-workers. − To the best of our knowledge, the larger and less-strained molecules considered here have not previously been studied.…”

Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study

“…Numerous scientific and industrial applications, particularly in the creation of advanced technological devices, utilize semiconductor compounds produced from a solution of more than two semiconducting elements [7]. Compounds with a narrow band gap are frequently employed in the detection industry [8]. Additionally, low‐cost materials with a small band gap are necessary for optoelectronics.…”

Benchmarking quantum chemistry compound methods for the temperature‐dependent thermochemical data of SixHy and SixFy series

“…[6] What is more, the introduction of hydrogen is inevitable in the actual preparation processing of fluorosilicone materials in industry, so the industry deliberately adds hydrogen to the materials to improve the performance of the materials, that is, Si x H y series substances are also of great significance in the fields of semiconductor materials and microelectronics. Among them, the formation of silicon thin films by CVD is the most common in the microelectronic industry, and Si x H y series are the common source gases of CVD [7–12].…”