Structural predictions of three medium-sized thiolate-protected gold nanoclusters Au44(SR)30, Au56(SR)32, and Au60(SR)34.
Nanoscale Adv
; 5(17): 4464-4469, 2023 Aug 24.
Article
em En
| MEDLINE
| ID: mdl-37638170
ABSTRACT
The knowledge of structural evolution among thiolate-protected gold nanoclusters is not only helpful for understanding their structure-property relationship but also provides scientific evidence to rule-guided structure predictions of gold nanoclusters. In this paper, three new atomic structures of medium-sized thiolate-protected gold nanoclusters, i.e. Au44(SR)30, Au56(SR)32, and Au60(SR)34, are predicted based on the grand unified model and ring model. Two structural evolution rules, i.e., Au44(SR)28 + [Au12(SR)4] â Au56(SR)32 + [Au12(SR)4] â Au68(SR)36 and Au44(SR)30 + [Au8(SR)2] â Au52(SR)32 + [Au8(SR)2] â Au60(SR)34 + [Au8(SR)2] â Au68(SR)36, are explored. The generic growth patterns underlying both sequences of nanoclusters can be viewed as sequential addition of four and three highly stable tetrahedral Au4 units on the cores, respectively. In addition, density functional theory calculations show that these three newly predicted gold nanoclusters have very close formation energies with their adjacent structures, large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, and all-positive harmonic vibration frequencies, indicating their high stabilities.
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Bases de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
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Risk_factors_studies
Idioma:
En
Revista:
Nanoscale Adv
Ano de publicação:
2023
Tipo de documento:
Article