Pyramid-Like Au₂-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property

Abstract

Due to the novel π-conjugated structure, carbon nanocone (CNC) has aroused the interest of the chemists. In the present work, we found that the replacement of two terminal carbon atoms by two gold atoms led to the obvious red shift of the absorption peak of Au2-CNC. Significantly, the latitudinal (y-axis) external electric field (EEF) can regulate the absorption peak, which is related to the second-order nonlinear optical response (βtot). The corresponding results are as follows: i. The intensity of the shoulder peak at about 300 nm increased mildly when EEF changed from 0 to −50 × 10–4 a.u., which caused the βtot values to decrease gradually. ii. A new broad absorption peak appeared at about 550 nm when EEF changed from 0 to 50 × 10–4 a.u., which generated increased βtot values. We hope that the present work can provide a fresh strategy to regulate and control the nonlinear optical property.

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

“…Along the prominent transition from HOMO to LUMO, the HOMO and HOMO-2 to LUMO, LUMO + 1, and LUMO + 3 transitions are also possible (Figure ). The percent transition probabilities are given in Table S3 (See the Supporting Information) . The Δ E values determined at the TD-DFT/6-311+G­(d,p) level of theory are listed in Table .…”

“…The percent transition probabilities are given in Table S3 (See the Supporting Information). 70 The Δ E values determined at the TD-DFT/6-311+G(d,p) level of theory are listed in Table 2 . The Δ E value of 1 is 8.0487, while the Δ E values of 2 , 3 , 4 , 5 , 6 , and 7 are 2.6240, 2.2927, 2.6667, 2.2439, 2.1488, and 1.7029 eV, respectively.…”

“…The percent transition probabilities are given in Table S3 (See the Supporting Information). 70 The ΔE values determined at the TD-DFT/6-311+G(d,p) level of theory are listed in respectively. The calculated results revealed that the substitution of alkali metals on TCD derivatives greatly reduced the ΔE value.…”

Tuning optical properties of π-conjugated double nanohoops under external electric field stimuli-responsiveness

“…Furthermore, surface modification and self-assembly of carbon materials have been extensively explored to enhance their performance and utility in NLO. [8][9][10][11][12][13][14] These research endeavors have opened up new avenues for the advancement of NLO.…”

Alkali-Metal-Free Coinage Metalides: Specific Pairing and Location of Doping Atoms Bring Forth High Stability and Considerable Nonlinear Optical Response

“…Nonlinear optics continues to be the focus of scientists and technologists since Maiman invented the first functional laser in 1960 because of their extensive applications in various research fields. − In the past decades, plentiful strategies were proposed to design and synthesize different kinds of nonlinear optical (NLO) materials, including donor–(π-conjugate bridge)–acceptor molecules, alkali-metal-doped polyacetylene chains, , metal-doped nanostructures, , the intermediate diradical molecules, and so on. In 2004, Li and coworkes , proposed that the introduction of excess electrons into molecular systems can endow them large NLO responses.…”