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1. Strongly resolved diffraction resonances in positronium formation from C60 in forward direction

   https://doi.org/10.1140/epjd/e2019-100552-2  

   Hervieux, Paul-Antoine ; Chakraborty, Himadri S. ( December 2019 , The European Physical Journal D)
2. Electron vacancy-level dependent hybrid photoionization of the F − @ C60+ molecule: a novel effect

   https://doi.org/10.1088/1361-6455/ac4ff3  

   Ali, Esam ; O’Brien, Taylor ; Dennis, Andrew ; El-Amine Madjet, Mohamed ; Manson, Steven T ; Chakraborty, Himadri S ( February 2022 , Journal of Physics B: Atomic, Molecular and Optical Physics)

   Abstract Our previous studies (Shields et al 2020 J. Phys. B: At. Mol. Opt. Phys. 53 125101; Shields et al 2020 Euro. Phys. J. D 74 191) have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally confined in C 60 are different before and after an electron transfers from C 60 to the halogen. It was further found as a rule that the ionization dynamics is insensitive to the C 60 level the electron originates from to produce X − @ C 60 + . In the current study, we report an exception to this rule in F@C 60 . It is found that when the electron vacancy is situated in the C 60 level that participates in the hybridization in F − @ C 60 + , the mixing becomes dramatically large leading to strong modifications in the photoionization of the hybrid levels. This novel effect is fundamentally based on a level-crossing phenomenon driven by the electron transfer in F@C 60 . But when the vacancy is at any other pure level of C 60 , the level-invariance is retained showing weak hybridization. Even though this case of F@C 60 is an exception in the halogen@C 60 series, the phenomenon can be more general and can occur with compounds of other atoms caged in a variety of fullerenes. Possible experimental studies are suggested to benchmark the present results. 

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3. Modification of C60 nano-interlayers on organic field-effect transistors based on 2,7-diocty[1]benzothieno-[3,2-b]benzothiophene (C8-BTBT)/SiO2

   https://doi.org/10.1016/j.rinp.2020.103590  

   Zhao, Yuan ; Liu, Xiaoliang ; Feng, Guangdi ; Lyu, Lu ; Li, Lin ; Wang, Shitan ; Jiang, Jie ; Li, Youzhen ; Niu, Dongmei ; Xie, Haipeng ; et al ( December 2020 , Results in Physics)

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4. Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells

   https://doi.org/10.3390/ma12142282  

   Roy, Juganta K. ; Kar, Supratik ; Leszczynski, Jerzy ( July 2019 , Materials)

   Ten novel fullerene-derivatives (FDs) of C60 and C70 had been designed as acceptor for polymer solar cell (PSC) by employing the quantitative structure-property relationship (QSPR) model, which was developed strategically with a reasonably big pool of experimental power conversion efficiency (PCE) data. The QSPR model was checked and validated with stringent parameter and reliability of predicted PCE values of all designed FDs. They were assessed by the applicability domain (AD) and process randomization test. The predicted PCE of FDs range from 7.96 to 23.01. The obtained encouraging results led us to the additional theoretical analysis of the energetics and UV-Vis spectra of isolated dyes employing Density functional theory (DFT) and Time-dependent-DFT (TD-DFT) calculations using PBE/6-31G(d,p) and CAM-B3LYP/6-311G(d,p) level calculations, respectively. The FD4 is the best C60-derivatives candidates for PSCs as it has the lowest exciton binding energy, up-shifted lowest unoccupied molecular orbital (LUMO) energy level to increase open-circuit voltage (VOC) and strong absorption in the UV region. In case of C70-derivatives, FD7 is potential candidate for future PSCs due to its strong absorption in UV-Vis region and lower exciton binding energy with higher VOC. Our optoelectronic results strongly support the developed QSPR model equation. Analyzing QSPR model and optoelectronic parameters, we concluded that the FD1, FD2, FD4, and FD10 are the most potential candidates for acceptor fragment of fullerene-based PSC. The outcomes of tactical molecular design followed by the investigation of optoelectronic features are suggested to be employed as a significant resource for the synthesis of FDs as an acceptor of PSCs. 

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5. Single-photon oxidation of C60 by self-sensitized singlet oxygen

   https://doi.org/10.1038/s42004-020-0318-x  

   Zhang, Linqi ; Wang, Chong ; Bao, Jiming ; Kalkan, A. Kaan ( December 2020 , Communications Chemistry)

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