Výsledky vyhledávání - "Josep M. Poblet"

Akademický článek

Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations

Autor: Laura Abella, Gerard Novell-Leruth, Josep M. Ricart, Josep M. Poblet, Antonio Rodríguez-Fortea

Publikováno v: Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 92-100 (2024)

Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism ar

Externí odkaz: https://doaj.org/article/1b63eb631f354f688faef3f5617e28ba

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Akademický článek

Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes

Autor: Yingjing Yan, Laura Abella, Rong Sun, Yu-Hui Fang, Yannick Roselló, Yi Shen, Meihe Jin, Antonio Rodríguez-Fortea, Coen de Graaf, Qingyu Meng, Yang-Rong Yao, Luis Echegoyen, Bing-Wu Wang, Song Gao, Josep M. Poblet, Ning Chen

Publikováno v: Nature Communications, Vol 14, Iss 1, Pp 1-10 (2023)

Abstract Understanding metal-metal bonding involving f-block elements has been a challenging goal in chemistry. Here we report a series of mixed-valence di-metallofullerenes, ThDy@C2n (2n = 72, 76, 78, and 80) and ThY@C2n (2n = 72 and 78), which feat

Externí odkaz: https://doaj.org/article/4cc9c8b53f274266bac488da44bab14c

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Akademický článek

Characterization of a strong covalent Th3+–Th3+ bond inside an I h (7)-C80 fullerene cage

Autor: Jiaxin Zhuang, Roser Morales-Martínez, Jiangwei Zhang, Yaofeng Wang, Yang-Rong Yao, Cuiying Pei, Antonio Rodríguez-Fortea, Shuao Wang, Luis Echegoyen, Coen de Graaf, Josep M. Poblet, Ning Chen

Publikováno v: Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)

Studying the nature of actinide-actinide bonds is important for understanding the electronic structure of the 5f elements, but the synthesis of these chemical bonds remains extremely challenging. Here, the authors report a strong covalent Th-Th bond

Externí odkaz: https://doaj.org/article/2560ea86b141464d8518b55dc75195bd

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Akademický článek

Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates

Autor: Fei Wang, Zhongling Lang, Likai Yan, Alessandro Stroppa, Josep M. Poblet, Coen de Graaf

Publikováno v: APL Materials, Vol 9, Iss 2, Pp 021109-021109-7 (2021)

A detailed study on the single-molecule ferroelectric property of Preyssler-type polyoxometalates (POMs), [M3+P5W30O110]12− (M = La, Gd, and Lu), is performed by density functional theory calculations. Linked to one H2O molecule, the cation (M3+) e

Externí odkaz: https://doaj.org/article/b6f9e32c2f8346b7b7490415f2667682

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Akademický článek

Transformation of doped graphite into cluster-encapsulated fullerene cages

Autor: Marc Mulet-Gas, Laura Abella, Maira R. Cerón, Edison Castro, Alan G. Marshall, Antonio Rodríguez-Fortea, Luis Echegoyen, Josep M. Poblet, Paul W. Dunk

Publikováno v: Nature Communications, Vol 8, Iss 1, Pp 1-9 (2017)

An understanding of how caged carbon materials self-assemble from doped graphite is a long-standing challenge. Here, the authors show that distinct bottom-up processes lead to the synthesis of high-symmetry clusterfullerenes.

Externí odkaz: https://doaj.org/article/d510bea14d784e91b854787b4ff4be7b

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