期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 132, 期 4, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-013-1342-z
关键词
TDDFT; CdSe; Absorption spectrum; UV-Vis; Quantum dot; Real-time TDDFT
资金
- Ministerio de Economia y Competitividad (Spain)
- EU FEDER program
- Junta de Andalucia [MAT2012-31526, CSD2008-0023, P08-FQM-3661]
The structural and electronic properties of the CdSe nanoclusters, which have been intended to model quantum dots, have been examined by means of time-dependent density functional (TDDFT) calculations. The optical spectra were first simulated using the standard linear response implementation of the TDDFT (LR-TDDFT) in a series of calculations performed using different basis sets and exchange-correlation functionals. In a second step, the real-time TDDFT implementation (RT-TDDFT) was used to simulate the optical absorption spectra of the CdSe nanoclusters, both naked and capped with ligands. In general, we found that the RT-TDDFT approach successfully reproduced the optical spectrum of CdSe clusters offering a good compromise to render both the optical and the geometrical properties of the CdSe clusters at lower computational costs. While for small systems, the standard TDDFT is better suited, for medium-to large-sized systems, the real-time TDDFT becomes competitive and more efficient.
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