A Donor−Nanotube Paradigm for Nonlinear Optical Materials

Xiao, Dequan; Bulat, Felipe A.; Yang, Weitao; Beratan, David N.

doi:10.1021/nl801388z

Cited by 105 publications

(98 citation statements)

References 37 publications

(53 reference statements)

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“…); [40] this shows that GNRs are much better conjugated bridges than the conventional conjugated bridge at increasing the b 0 value. Moreover, for a recent H 2 N-(6,0)ZCNT [31] with 72 conjugated carbon atoms, the b 0 value was calculated to be 1.3 10 5 a.u. at the HF/6-31G (d) level.…”

Section: Resultsmentioning

confidence: 99%

“…[20,25,[27][28][29][30] In previous studies, polyenes, benzene and benzene homologues, and porphyrin p systems were often used as the conjugated bridge of the D-B-A framework to enhance the NLO response. Recently, carbon nanotubes (CNTs) functioning as conjugated bridges have also been introduced into the D-B-A framework by Yang et al [31] and they found that the donor-CNT possessed a considerable first hyperpolarizability, in which the CNT served as an acceptor and also as a conjugated bridge. Similar to CNTs, GNRs have the same unique hexagonal carbon lattice and remarkable conjugated structures with abundant p electrons, and hence they are natural candidates for excellent conjugated bridges.…”

Section: Introductionmentioning

confidence: 99%

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Exceptionally Large Second‐Order Nonlinear Optical Response in Donor–Graphene Nanoribbon–Acceptor Systems

Zhou

et al. 2011

Chemistry A European J

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Graphene nanoribbon (GNR) has been used, for the first time, as an excellent conjugated bridge in a donor-conjugated bridge-acceptor (D-B-A) framework to design high-performance second-order nonlinear optical materials. Owing to the unique diradical planar conjugated bridge of GNR, D(NH(2))-GNR-A(NO(2)) exhibits exceptionally large static first hyperpolarizability (β(0)) up to 2.5×10(6) a.u. (22000×10(-30) esu) for H(2)N-(7,3)ZGNR-NO(2) (ZGNR=zigzag-edged GNR), which is about 15 times larger than the recorded value of β(0) (1470×10(-30) esu) for the D-A polyene reported by Blanchard-Desce et al. [Chem. Eur. J. 1997, 3, 1091]. Interestingly, we have found that the size effect of GNR plays a key role in increasing β(0) for the H(2)N-GNR-NO(2) system, in which the width effect of GNR perpendicular to the D-A direction is superior to the length effect along the D-A direction.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Exceptionally Large Second‐Order Nonlinear Optical Response in Donor–Graphene Nanoribbon–Acceptor Systems

Zhou

et al. 2011

Chemistry A European J

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“…Substituted nanotubes have been predicted to be promising materials for application in nonlinear optics. Computational study based on endsubstituted (6, 0) tubes revealed that tuning the donor orientation, relative to the nanotubes, can significantly enhance the first hyperpolarizability [137].…”

Section: Cntsmentioning

confidence: 99%

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

2010

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Large scientific community has been passionate in understanding different carbon nanostructures for last two decades. In this review, we present the general description of low-dimensional carbon allotropes such as fullerenes (0D), carbon nanotubes (1D), and graphene (2D). These structures have unique diversity of carbon-carbon bonds. Structures and electronic properties of fullerenes, small closed carbon cages, and giant fullerenes are illustrated. We point out the complexity in the area of fullerene research because of a wide range of structures and number of possible isomers of fullerenes. The concept of isolated pentagon rule in fullerenes is highlighted. We delineate the usefulness of pyramidalization angle in evaluating the curvature of fullerenes. The role of computational chemistry in identifying different isomers of fullerenes and validating the experimental results in ambiguous situations is also briefly mentioned. Properties of different types of carbon nanotubes, particularly singlewalled carbon nanotubes (SWCNTs) and their structural features are summarized. The use of pyramidalization angle (h P ) and p-orbital misalignment angles in predicting the reactivity of different carbon atom sites of SWCNTs is discussed. Finally, we outline the structures and electronic properties of graphene, and discuss the status of experimental investigations of this species.

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“…Both experimental and theoretical studies have suggested that the single-walled nanotubes (SWNTs) are probably more important in nanotechnology. The geometry of each CNT is uniquely identified by the chiral vector (n, m) that describes which two points on graphene's hexagonal lattice are brought together to form the CNT [28,29]. In addition, the length, diameter, and the number of caps are also important in determining the properties of CNT.…”

Section: Introductionmentioning

confidence: 99%

Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

Sun

et al. 2012

J Mol Model

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In view of their intriguing structural and electrical properties, the linear and nonlinear optical (NLO) responses of six carbon nanotube (CNT) molecules substituted by nitrogen atoms at one end have been explored by using the CAM-B3LYP method. Molecules 1, 2 and 3 were obtained by increasing the lengths of the CNTs, and 1-Li, 2-Li and 3-Li were constructed by doping one Li atom into the N-substituted end of 1, 2 and 3 (mentioned above), respectively. Two effective approaches have been proposed to increase nonlinear optical properties(NLO): increasing the length of the CNT as well as doping one Li atom into the N-substituted end. The results show that both the linear polarizabilities (α(0)) and nonlinear first hyperpolarizabilities (β(tot)) values increase with increasing the lengths of the CNTs: 188 of 1 < 307 of 2 < 453 of 3 for α(0) and 477 of 1 < 2654 of 2 < 3906 au of 3 for β(tot). Significantly, compared with the non-doped CNTs, the β(tot) values are remarkably enhanced by doping one Li atom into the N-substituted end: 477 of 1 < 23258 of 1-Li, 2654 of 2 < 37244 of 2-Li, and 3906 of 3 < 72004 au of 3-Li. Moreover, the β(vec) values show a similar trend to the β(tot) values. Our results may be beneficial to experimentalists in exploring high-performance nonlinear optical materials based on CNT.

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A Donor−Nanotube Paradigm for Nonlinear Optical Materials

Cited by 105 publications

References 37 publications

Exceptionally Large Second‐Order Nonlinear Optical Response in Donor–Graphene Nanoribbon–Acceptor Systems

Exceptionally Large Second‐Order Nonlinear Optical Response in Donor–Graphene Nanoribbon–Acceptor Systems

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

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