Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles.
J Comput Chem
; 43(15): 1033-1041, 2022 Jun 05.
Article
em En
| MEDLINE
| ID: mdl-35426447
ABSTRACT
The plasmonic properties of tetrahedral aluminum nanoparticles have been investigated using time-dependent functional theory (TDDFT) calculations. The excitation energies are calculated for tetrahedral aluminum nanoparticles (Aln , n = 10-120) with different charge states. The BP86/DZ model is used to perform geometric optimization calculations for these clusters. The SAOP/DZ and LB94/DZ levels of theory have been used for the excitation energy calculations of these tetrahedral aluminum clusters. The absorption peaks are red-shifted upon increasing the size of the aluminum nanoparticles.
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Bases de dados:
MEDLINE
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Coréia do Sul