Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer

Heflin, James R.; Marciu, Daniela; Figura, C.; Wang, S.; Burbank, P.; Stevenson, Steven; Dorn, Harry C.

doi:10.1063/1.121456

Cited by 41 publications

(31 citation statements)

References 24 publications

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“…We have shown [45] that this overshooting effect is related with the donor ability of the substituent group. It has been observed that the overshooting monotonically increases with the donating ability of the donor as this is expressed by the Hammett parameter ı p [45]. The results of calculations for the static Į xx and ȕ xxx of molecules 1, 2 and 3 are presented in Table 2.…”

Section: Resultsmentioning

confidence: 94%

“…In ref. 45 we have demonstrated that the usual functionals overestimate the first hyperpolarizability of 1. Some of these results are shown in Table1.…”

Section: Resultsmentioning

confidence: 94%

“…It has been noted that the interplay between charge transfer and covalent interactions between the fullerene and the encaged system can have a great effect on the electronic structure of the resulting endohedral system [34]. This leads to a variety of very interesting properties, among which we note the polarizabilities and hyperpolarizablities [45].…”

Section: Introductionmentioning

confidence: 98%

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Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Skwara¹,

Loboda²,

Avramopoulos³

et al. 2012

AIP Conference Proceedings

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Recent studies of the linear and nonlinear electric properties of various fullerene-based subsystems are reviewed. The electric properties of derivatives of C 60 fullerene with carbazole, benzothiazole, benzothiazoletriphenyloamine and free-base porphyrin substituents at different levels of theory are summarized. In addition, the electronic and vibrational electric properties of endohedral Sc 2 @C 72 system are reported.

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Section: Resultsmentioning

confidence: 94%

“…In ref. 45 we have demonstrated that the usual functionals overestimate the first hyperpolarizability of 1. Some of these results are shown in Table1.…”

Section: Resultsmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 98%

See 1 more Smart Citation

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Skwara¹,

Loboda²,

Avramopoulos³

et al. 2012

AIP Conference Proceedings

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“…EMFs hold great promise for applications in optoelectronic devices, since varying the encapsulated metal cluster can alter the optical and electronic properties without changing the structural features of the outer carbon shell. Enhancement of third-order nonlinear optical susceptibility observed in EMFs further establishes them as potential candidates for nonlinear optical devices (2,5). In early studies, La@C 60 was examined by Kroto et al, although it was never isolated in solid form (1,2).…”

Section: Introductionmentioning

confidence: 96%

Theoretical and Quantitative Structural Relationships of the Electron Transfer and Electrochemical Properties ofCis-Unsaturated Thiocrown Ethers and Supramolecular Complexes [X-UT-Y]@[La₂@C₇₂(Adamantylidene Mono-Adducts)_n] (n=0,1)

Asadi

2011

Fullerenes, Nanotubes and Carbon Nanostructures

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Endohedral fullerenes belong to a new class of compounds that are technologically and scientifically important owing to their unique structures and optoelectronic properties. The isolated pentagon rule (IPR) states that all pentagonal carbon rings are isolated in the most stable fullerene. Metallofullerenes M@C n , are a class of spherical carbon allotrope group with unique properties. Electron transfer between metallofullerenes and other molecules is thought to involve the transfer of electrons between molecules surrounding the fullerene cage. One class of electron-transfer molecules is the [La 2 @C 72 (Adamantylidene MonoAdducts) n ] (n ¼ 0,1) 10-13. The supramolecular complexes 1-9 and 10-13 are shown to possess a previously unreported host-guest interaction for electron transfer processes. The unsaturated, cis-geometry, thiocrown ethers, (1-9), (described as [X-UT-Y], where X and Y indicate the numbers of carbon and sulfur atoms, respectively), are a group of crown ethers that display interesting physiochemical properties in light of their conformational restriction compared to a corresponding saturated system, as well as the sizes of their cavities. Topological indices have been successfully used to construct mathematical methods that relate structural data to various chemical and physical properties. To establish a good relationship between the structures of 1-9 with derivatives of 10-13, an index is utilized, m cs . This index is the ratio of the sum of the number of carbon atoms (n c ) and the number of sulfur atoms (n s ) with the product of these two numbers for 1-9. In this study, the relationships between this index and oxidation potential ( ox E 1 ) of 1-9, as well as the first and second free energies of electron transfer (DG et(n) , for n ¼ 1, 2, which is given by the Rehm-Weller equation) between 1-9 and [La 2 @C 72 (Adamantylidene MonoAdducts) n ] (n ¼ 0,1; n ¼ 0 for "a", n ¼ 1 for "b-g") 10-13 and their derivatives as [X-UT-Y]@[La 2 @C 72 (Adamantylidene Mono-Adducts) n ] (n ¼ 0,1; n ¼ 0 for "a", n ¼ 1 for "b-g") (groups 14-17 and their derivatives) supramolecular complexes are presented and investigated.

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“…Endohedral metallofullerenes (EMF) MC n (M = Sc, Y, and the majority of the lanthanides) are carbon clusters with metal atoms encapsulated inside the cage [34,35]. The unique structure, physical and chemical properties of EMFs are of great interest as new materials with unique magnetic, electrical and optical properties [36,37]. The production of EMFs is a real problem in studying the chemistry and physics of carbon clusters.…”

Section: Scientific Opportunitiesmentioning

confidence: 99%

Time Resolved IR and X-Ray Simultaneous Spectroscopy: New Opportunities for the Analysis of Fast Chemical-Physical Phenomena in Materials Science

Marcelli

Hampai

et al. 2009

Acta Phys. Pol. A

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New powerful sources and advanced analytical techniques have been considered in the last decade to face up the continuously increasing scientific demands, in particular, in materials science. As an example, nanoscience and nanotechnology researches are characterized by ultimate spatial resolution, fast and ultrafast time--resolved analysis, but the complexity of the investigated phenomena requires new analytical capabilities and new experimental techniques were introduced in the research arena. The availability all over the world of brilliant synchrotron radiation sources offers incredible opportunities. Many challenging experiments were made possible by these sources and understanding of many complex dynamical problems was obtained. Nevertheless, a strong demand of new analytical approaches, mainly based on concurrent and possibly simultaneous time-resolved experimental techniques, is emerging. Pioneering time resolved experiments combining X-ray and infrared radiation with a conventional source were performed more than a decade ago. Nowadays, many beamlines at third generation synchrotron radiation facilities are equipped with conventional sources to allow complementary techniques and the strategy of a concurrent analysis is mandatory in the investigation of many phenomena in frontier multidisciplinary researches. Moreover, new opportunities will be available by means of concurrent spectroscopic experiments investigating complex phenomena on a short timescale, from the sub-second to the microsecond time domain. We will present and discuss researches where the combination of IR and X-ray simultaneous experiments may return unique information on complex dynamical processes and phase transitions occurring in materials science. Finally, we will briefly describe the conceptual layout of a synchrotron radiation beamline to perform concurrent IR and X-ray experiments.

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Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer

Abstract: Copyright by the AIP Publishing. Heflin, JR; Marciu, D; Figura, C; et al., "Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer," Appl. Phys. Lett. 72, 2788Lett. 72, (1998; http:// dx

Cited by 41 publications

References 24 publications

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Theoretical and Quantitative Structural Relationships of the Electron Transfer and Electrochemical Properties ofCis-Unsaturated Thiocrown Ethers and Supramolecular Complexes [X-UT-Y]@[La₂@C₇₂(Adamantylidene Mono-Adducts)_n] (n=0,1)

Time Resolved IR and X-Ray Simultaneous Spectroscopy: New Opportunities for the Analysis of Fast Chemical-Physical Phenomena in Materials Science

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Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer

Abstract: Copyright by the AIP Publishing. Heflin, JR; Marciu, D; Figura, C; et al., "Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer," Appl. Phys. Lett. 72, 2788Lett. 72, (1998; http:// dx

Cited by 41 publications

References 24 publications

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Theoretical and Quantitative Structural Relationships of the Electron Transfer and Electrochemical Properties ofCis-Unsaturated Thiocrown Ethers and Supramolecular Complexes [X-UT-Y]@[La2@C72(Adamantylidene Mono-Adducts)n] (n=0,1)

Time Resolved IR and X-Ray Simultaneous Spectroscopy: New Opportunities for the Analysis of Fast Chemical-Physical Phenomena in Materials Science

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Product

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Theoretical and Quantitative Structural Relationships of the Electron Transfer and Electrochemical Properties ofCis-Unsaturated Thiocrown Ethers and Supramolecular Complexes [X-UT-Y]@[La₂@C₇₂(Adamantylidene Mono-Adducts)_n] (n=0,1)