Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles

被引：3

作者：

Bae, Gyun-Tack ^{[1
]}

Aikens, Christine M. ^{[2
]}

机构：

[1] Chungbuk Natl Univ, Dept Chem Educ, Cheongju 28644, South Korea

[2] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2022年 / 43卷 / 15期

基金：

新加坡国家研究基金会;

关键词：

aluminum nanoparticles; excitation energy; size dependence; time-dependent density functional theory; tetrahedron; PLASMONIC PROPERTIES; GOLD; SILVER; CLUSTERS; SHAPE; NANOCRYSTALS; NANOSENSORS; EVOLUTION;

D O I：

10.1002/jcc.26868

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (Al-n, 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.

引用

页码：1033 / 1041

页数：9

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