Jahn–Teller effects and surface interactions in multiply-charged fullerene anions and the effect on scanning tunneling microscopy images

Dunn, J L; Alqannas, Haifa S.; Lakin, Andrew J.

doi:10.1016/j.chemphys.2015.05.016

Cited by 9 publications

(11 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Signs of JT effect in alkali-doped fullerides were inferred from NMR [18,19], IR [20,21], and EELS [22,23] spectra, and STM [24,25] in various compounds. Recently, the parameters governing the complex JT interaction on fullerene anions have been firmly established [26][27][28], which opened the way for accurate theoretical investigation of the electronic states in fullerides.…”

Section: Introductionmentioning

confidence: 99%

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

Iwahara

Chibotaru

2016

Nat Commun

View full text Add to dashboard Cite

Alkali-doped fullerides show a wide range of electronic phases in function of alkali atoms and the degree of doping. Although the presence of strong electron correlations is well established, recent investigations also give evidence for dynamical Jahn–Teller instability in the insulating and the metallic trivalent fullerides. In this work, to reveal the interplay of these interactions in fullerides with even electrons, we address the electronic phase of tetravalent fulleride with accurate many-body calculations within a realistic electronic model including all basic interactions extracted from first principles. We find that the Jahn–Teller instability is always realized in these materials too. In sharp contrast to the correlated metals, tetravalent system displays uncorrelated band-insulating state despite similar interactions present in both fullerides. Our results show that the Jahn–Teller instability and the accompanying orbital disproportionation of electronic density in the degenerate lowest unoccupied molecular orbital band is a universal feature of fullerides.

show abstract

Section: Introductionmentioning

confidence: 99%

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

Iwahara

Chibotaru

2016

Nat Commun

View full text Add to dashboard Cite

show abstract

“…[11,13] Meanwhile, several reports have appeared, providing evidence for local bond lenghts modulations rather than global distortions to reflect the Jahn-Teller distortion. [8,14] Paths of symmetry descent lifting the degeneracy of the frontier orbitals [6] of C 60 2À are visualized in Figure 4. First we calculated [15] the possible electronic ground states at DFT level employing the TPSS functional [16] together with def2-TZVP basis sets [17] and using the conductor-like screening model (COSMO).…”

Section: Discussionmentioning

confidence: 99%

Tracing the Jahn‐Teller Distortion of C₆₀ⁿ⁻ in Isostructural Fullerides [M(NH₃)₇]C₆₀ ⋅ NH₃, M=Ba, Sr, K

Daniels

Weigend

Jansen

2021

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

Dedicated to Professor Wolfgang Kaim on the Occasion of his 70th BirthdaySingle crystals of new [Sr(NH 3 ) 7 ]C 60 • NH 3 (compound 1) and [K(NH 3 ) 7 ]C 60 • NH 3 (compound 2) were prepared by extracting mixtures of potassium and C 60 with liquid ammonia, where for the synthesis of 1 solid strontium chloride was added to the extraction mixture. The procedure applied relies on selfcontained continuous evaporation and condensation of ammonia at subcritical conditions in a special, sealed glass vessel, at room temperature (RT). According to single crystal structure analyses on data collected at 123 K, both, 1 and 2, are isostructural with [Ba(NH 3 ) 7 ]C 60 • NH 3 (compound 3). The structure determinations suffer either from systematic twinning (3), or positional disorder for 1 and 2. Crystals of 3, grown and handled throughout at low temperature (123 K), developed large enough twin domains such that an inversion twin type refinement in space group R3m converged properly. For 1 and 2, the crystals of which were grown at RT and subsequently cooled for data collection, refinements of the same structure model were only possible in R-3m while applying split atom positions. For 1 and 3 the accuracy achieved was sufficient to extract a particular bonding distortion pattern for (C 60 ) 2À , which is lifting the degeneracy of the HOMO according to the Jahn-Teller theorem. Independent quantum chemical calculations are lending convincing support to the experimental findings.

show abstract

“…Esto juega un papel importante en los procesos de producción de colorantes (Christodoulides et al, 2010;Kajzar et al, 1994) y en el diseño de nuevos materiales (Guangjun, 2013). Pese a su importancia, varios autores (Squitieri et al, 1994;Paz et al, 2016a) han estimado valores de respuestas ópticas no lineales con base en momentos dipolares eléctricos constantes, cuando éstos son fuertemente influenciados por fenómenos como el acoplamiento intramolecular (Castro et al, 2004;Dunn et al, 2015). El acopla-miento intramolecular, es la interacción entre el movimiento nuclear y el movimiento electrónico en un sistema poliatómico, lo que produce un desplazamiento de los niveles de energía de los estados electrónicos del material, y en consecuencia su distribución electrónica se ve afectada (Bersuker, 2006;Di Bartolo & Goldberg, 1980;Azumi & Matsuzaki, 1977).…”

Section: Efectos Del Acoplamiento Intramolecular En Las Respuestas Op...unclassified

Efectos Del Acoplamiento Intramolecular en Las Respuestas Opticas De Sistemas De Dos Niveles

Paz

Ruiz-Hinojoza

Alvarado³

et al. 2020

View full text Add to dashboard Cite

Se evaluaron los efectos del acoplamiento intramolecular en las propiedades ópticas no lineales de colorantes orgánicos inmersos en un reservorio térmico empleando espectroscopia de mezcla de cuatro ondas. Se modeló la molécula aislada como curvas de energía Born-Oppenheimer consistiendo de dos estados electrónicos descritos como potenciales armónicos, con mínimos desplazados en coordenadas nucleares y energía. Inclusión de un Hamiltoniano residual de correlación electrónica y/o spin orbita, genera la separación de las dos curvas de acuerdo a las reglas de cruce evitado. Se evaluaron los momentos dipolares, tanto permanentes como de transición, como función de los parámetros del acoplamiento. Se usaron ecuaciones de Bloch ópticas convencionales para el cálculo de las polarizaciones inducidas en la aproximación tensorial, y con ellas las propiedades ópticas no lineales. Los resultados muestran atenuación de la intensidad en las respuestas ópticas y modificaciones en su topología, consecuencia del acoplamiento intramolecular y tipo de transición óptica. Amplificaciones paramétricas y posibilidad de Suiches en las propiedades ópticas, surgen como consecuencia de la inserción de acoplamientos intramoleculares.

show abstract

Jahn–Teller effects and surface interactions in multiply-charged fullerene anions and the effect on scanning tunneling microscopy images

Cited by 9 publications

References 57 publications

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

Tracing the Jahn‐Teller Distortion of C₆₀ⁿ⁻ in Isostructural Fullerides [M(NH₃)₇]C₆₀ ⋅ NH₃, M=Ba, Sr, K

Efectos Del Acoplamiento Intramolecular en Las Respuestas Opticas De Sistemas De Dos Niveles

Contact Info

Product

Resources

About

Jahn–Teller effects and surface interactions in multiply-charged fullerene anions and the effect on scanning tunneling microscopy images

Cited by 9 publications

References 57 publications

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

Tracing the Jahn‐Teller Distortion of C60n− in Isostructural Fullerides [M(NH3)7]C60 ⋅ NH3, M=Ba, Sr, K

Efectos Del Acoplamiento Intramolecular en Las Respuestas Opticas De Sistemas De Dos Niveles

Contact Info

Product

Resources

About

Tracing the Jahn‐Teller Distortion of C₆₀ⁿ⁻ in Isostructural Fullerides [M(NH₃)₇]C₆₀ ⋅ NH₃, M=Ba, Sr, K