Cargando…

A DFT study of Se(n)Te(n) clusters

First principles calculations have been performed to study the characteristic properties of Se(n)Te(n) (n = 5–10) clusters. The present study reveals that the properties of these small clusters are consistent with the properties of Se–Te glassy systems. Several hundred equilibrium structures obtaine...

Descripción completa

Detalles Bibliográficos
Autores principales: Sharma, Tamanna, Sharma, Raman, Kanhere, D. G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9418643/
https://www.ncbi.nlm.nih.gov/pubmed/36133684
http://dx.doi.org/10.1039/d1na00321f
_version_ 1784776993746714624
author Sharma, Tamanna
Sharma, Raman
Kanhere, D. G.
author_facet Sharma, Tamanna
Sharma, Raman
Kanhere, D. G.
author_sort Sharma, Tamanna
collection PubMed
description First principles calculations have been performed to study the characteristic properties of Se(n)Te(n) (n = 5–10) clusters. The present study reveals that the properties of these small clusters are consistent with the properties of Se–Te glassy systems. Several hundred equilibrium structures obtained from a genetic algorithm based USPEX code are relaxed to their minimum energy using the VASP code. Most of the lowest energy buckled ring-like structures are formed from Se–Te heteropolar bonds. Detailed structural analysis and distance energy plots unveil that many equilibrium structures are close in energy to their global minimum. The computed Raman and IR spectra show the dominance of Se–Te heteropolar bonds, consistent with earlier simulation and experimental findings in Se(1−x)Te(x) glass materials. Low frequency vibrational modes observed in small clusters are characteristic features of amorphous materials. Non-bonding orbitals (lone pair) are observed in the HOMO, whereas the LUMO is formed from purely antibonding orbitals. The dielectric functions corroborate the bonding mechanism and slightly polar nature of Se(n)Te(n) clusters. The energy loss and absorption coefficient indicate the presence of π–plasmons in the UV-visible region. Furthermore, it is ascertained that the use of a hybrid functional (B3LYP) does not affect the properties of small clusters appreciably, except causing a blue shift in the optical spectra. Hence, we find that the small clusters have bearing on the formation of glassy Se–Te systems.
format Online
Article
Text
id pubmed-9418643
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher RSC
record_format MEDLINE/PubMed
spelling pubmed-94186432022-09-20 A DFT study of Se(n)Te(n) clusters Sharma, Tamanna Sharma, Raman Kanhere, D. G. Nanoscale Adv Chemistry First principles calculations have been performed to study the characteristic properties of Se(n)Te(n) (n = 5–10) clusters. The present study reveals that the properties of these small clusters are consistent with the properties of Se–Te glassy systems. Several hundred equilibrium structures obtained from a genetic algorithm based USPEX code are relaxed to their minimum energy using the VASP code. Most of the lowest energy buckled ring-like structures are formed from Se–Te heteropolar bonds. Detailed structural analysis and distance energy plots unveil that many equilibrium structures are close in energy to their global minimum. The computed Raman and IR spectra show the dominance of Se–Te heteropolar bonds, consistent with earlier simulation and experimental findings in Se(1−x)Te(x) glass materials. Low frequency vibrational modes observed in small clusters are characteristic features of amorphous materials. Non-bonding orbitals (lone pair) are observed in the HOMO, whereas the LUMO is formed from purely antibonding orbitals. The dielectric functions corroborate the bonding mechanism and slightly polar nature of Se(n)Te(n) clusters. The energy loss and absorption coefficient indicate the presence of π–plasmons in the UV-visible region. Furthermore, it is ascertained that the use of a hybrid functional (B3LYP) does not affect the properties of small clusters appreciably, except causing a blue shift in the optical spectra. Hence, we find that the small clusters have bearing on the formation of glassy Se–Te systems. RSC 2022-01-15 /pmc/articles/PMC9418643/ /pubmed/36133684 http://dx.doi.org/10.1039/d1na00321f Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Sharma, Tamanna
Sharma, Raman
Kanhere, D. G.
A DFT study of Se(n)Te(n) clusters
title A DFT study of Se(n)Te(n) clusters
title_full A DFT study of Se(n)Te(n) clusters
title_fullStr A DFT study of Se(n)Te(n) clusters
title_full_unstemmed A DFT study of Se(n)Te(n) clusters
title_short A DFT study of Se(n)Te(n) clusters
title_sort dft study of se(n)te(n) clusters
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9418643/
https://www.ncbi.nlm.nih.gov/pubmed/36133684
http://dx.doi.org/10.1039/d1na00321f
work_keys_str_mv AT sharmatamanna adftstudyofsentenclusters
AT sharmaraman adftstudyofsentenclusters
AT kanheredg adftstudyofsentenclusters
AT sharmatamanna dftstudyofsentenclusters
AT sharmaraman dftstudyofsentenclusters
AT kanheredg dftstudyofsentenclusters