Application of genetic algorithms to hydrogenated silicon clusters

Abstract

We discuss the application of biologically inspired genetic algorithms to determine the ground state structures of a number of Si-H clusters. The total energy of a given configuration of a cluster has been obtained by using a non-orthogonal tight-binding model and the energy minimization has been carried out by using genetic algorithms and their recent variant differential evolution. Our results for ground state structures and cohesive energies for Si-H clusters are in good agreement with the earlier work conducted using the simulated annealing technique. We find that the results obtained by genetic algorithms turn out to be comparable and often better than the results obtained by the simulated annealing technique.

Structure and Charge States of the Selected Hydrogenated Silicon Clusters Si2-Si8 by Non-Conventional Tight-Binding Method

“…3). Balamurugan, Chakraborti, and Prasad found by Car-Parrinello molecular dynamics with simulated annealing [39] and using a non-orthogonal tight-binding [40] that Si3H2 and Si3H4 have bridge bonded hydrogen atoms apart from our results.…”

“…Several models on charged clusters were supposed recently [17]. Application of genetic algorithms to hydrogenated silicon clusters was performed in [18]. Study of anions and neutrals in low-pressure silane plasmas was carried out in [19].…”

Silicon Monohydride Clusters SinH (n = 4−10) and Their Anions: Structures, Thermochemistry, and Electron Affinities

“…Many theoretical and experimental studies have predicted that Si 2 H and Si 3 H are nonclassical H-bridged structures in their ground states. ,,,− ,− We focused on silicon monohydride clusters Si n H ( n = 4−10) in this study and found that they are traditional H−Si single-bond structures in their ground states. This result can be explained.…”

“…During the past decade, silicon hydrides have attracted a lot of attention because of their potential applications in semiconductors, optoelectronics, and surface growth processes and because of their likely existence in the circumstellar atmospheres of evolved carbon stars. − The binary clusters of silicon and hydrogen play key roles in the chemical vapor deposition of thin films, photoluminescence of porous silicon, potential fluctuations, and the Staebler-Wronski effect of hydrogenated amorphous silicon (α-Si:H), which is an important but poorly understood process. − Knowledge of the ground and low-lying electronic states of neutral and anionic silicon hydride clusters is very important for understanding these processes. With this motivation, we have carried out a detailed study of the structures, thermochemistry, and electron affinities of silicon monohydride clusters and their anions using density functional theory (DFT). − …”

“…Kalcher and Sax , performed the studies of Si 2 H and its anion with complete active space self-consistent field (CASSCF) geometry optimization followed by a multireference configuration interaction (MRCI) evaluation of the energies and completed Si 3 H and its negatively charged ion at the coupled-cluster single double (CCSD) level of theory. Prasad et al − predicted the ground-state geometries of small Si n H (2 ≤ n ≤ 10) clusters using Car−Parrinello molecular dynamics (CPMD), nonorthogonal tight-binding molecular dynamics (NTBMD), and genetic algorithms (GAs) methods. Pak et al reported the electron affinity of SiH n and Si 2 H n at the various levels of DFT.…”