TD-DFT plus TB: An Efficient and Fast Approach for Quantum Plasmonic Excitations

被引:52
作者
Asadi-Aghbolaghi, Narges [2 ,3 ]
Ruger, Robert [4 ]
Jamshidi, Zahra [1 ]
Visscher, Lucas [2 ]
机构
[1] Sharif Univ Technol, Chem Dept, Tehran 111559516, Iran
[2] Vrije Univ Amsterdam, Div Theoret Chem, Amsterdam Ctr Multiscale Modeling, Amsterdam, Netherlands
[3] Chem & Chem Engn Res Ctr Iran, Dept Phys Chem, Tehran, Iran
[4] Sci Comp & Modelling NV, NL-1081 HV Amsterdam, Netherlands
关键词
DENSITY-FUNCTIONAL THEORY; TIGHT-BINDING POTENTIALS; OPTICAL-PROPERTIES; AG-N; SILVER; NANOCLUSTERS; CONSTRUCTION; SURFACE; ENHANCEMENT; RESONANCE;
D O I
10.1021/acs.jpcc.0c00979
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We study the quantum plasmonic features of gold and silver nanoparticles using TD-DFT+TB, a new density functional theory approach to the calculation of excited states, which combines a full DFT ground state with tight-binding approximations in the linear response calculation. In this framework, the optical properties of closed-shell Ag, Au and bimetallic Ag-Au nanoparticles with tetrahedral symmetry (with 20, 56, 120, and 165 atoms) and icosahedral structure (with 13, 55, and 147 atoms) were obtained and compared to full linear response time-dependent density functional theory (TD-DFT) as a reference and also to time-dependent density functional based tight binding (TD-DFTB) as a low-cost alternative approach. We find an excellent agreement of TD-DFT+TB calculated absorption spectra with the TD-DFT reference with errors less than 0.15 eV in peak positions, while TD-DFTB shows larger errors of about 1 eV. The computational cost for the ground state calculation is identical for TD-DFT and TD-DFT+TB, but the excited state calculation becomes about a hundred times faster when applying the TB approximation and is then almost negligible for the overall timing of the calculation. In contrast to TD-DFTB, which can only be applied to element combinations for which a suitable DFTB parametrization is available, TD-DFT+TB can be applied to any combination of elements. To assess the accuracy of TD-DFT+TB for different combinations of atoms, the plasmonic properties of bimetallic clusters with different ratios of Ag and Au atoms were obtained and the trend of energy and intensity reproduced in good agreement with TD-DFT, which is not possible using TD-DFTB with standard parameter sets.
引用
收藏
页码:7946 / 7955
页数:10
相关论文
共 78 条
[1]   From discrete electronic states to plasmons:: TDDFT optical absorption properties of Agn (n = 10, 20, 35, 56, 84, 120) tetrahedral clusters [J].
Aikens, Christine M. ;
Li, Shuzhou ;
Schatz, George C. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (30) :11272-11279
[2]   TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers [J].
Alkan, Fahri ;
Aikens, Christine M. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (41) :23639-23650
[3]   Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project [J].
Andrade, Xavier ;
Alberdi-Rodriguez, Joseba ;
Strubbe, David A. ;
Oliveira, Micael J. T. ;
Nogueira, Fernando ;
Castro, Alberto ;
Muguerza, Javier ;
Arruabarrena, Agustin ;
Louie, Steven G. ;
Aspuru-Guzik, Alan ;
Rubio, Angel ;
Marques, Miguel A. L. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (23)
[4]   Biosensing with plasmonic nanosensors [J].
Anker, Jeffrey N. ;
Hall, W. Paige ;
Lyandres, Olga ;
Shah, Nilam C. ;
Zhao, Jing ;
Van Duyne, Richard P. .
NATURE MATERIALS, 2008, 7 (06) :442-453
[5]  
[Anonymous], 2007, Plasmonics: Fundamentals and Applications, DOI DOI 10.1007/0-387-37825-1
[6]  
Aouani H, 2014, NAT NANOTECHNOL, V9, P290, DOI [10.1038/nnano.2014.27, 10.1038/NNANO.2014.27]
[7]  
Atwater HA, 2010, NAT MATER, V9, P205, DOI [10.1038/NMAT2629, 10.1038/nmat2629]
[8]   A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules [J].
Bannwarth, Christoph ;
Grimme, Stefan .
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1040 :45-53
[9]   Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations [J].
Barcaro, Giovanni ;
Sernenta, Luca ;
Fortunelli, Alessandro ;
Stener, Mauro .
JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (23) :12450-12458
[10]   Alloying Effects on the Optical Properties of Ag-Au Nanoclusters from TDDFT Calculations [J].
Barcaro, Giovanni ;
Broyer, Michel ;
Durante, Nicola ;
Fortunelli, Alessandro ;
Stener, Mauro .
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (49) :24085-24091