Results 21 to 30 of about 1,104 (197)

A DFT Request for the Band Gap, NBO Analysis, and Global Reactivity of the Doped Metallofullerenes and their Complexes with H2 Molecules [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2023
In this theoretical report, we are focused on the substituent effects of titanium dopants on the band gap, NBO, and global reactivity of C20-nTin metallofullerenes (n = 1 - 5), at DFT. The C18Ti2-2 metallofullerene is found as the most stable analog with
Mustafa Kadhim, Sarvin Mohammadi Aghdam, Bayan Azizi, Sheida Ahmadi, Mohammad Poor Heravi, Abdol Ebadi, Zahra Rahmani   +6 more
doaj   +1 more source

The Various Packing Structures of Tb@C₈₂ (I, II) Isomers in Their Cocrystals with Ni(OEP)

Nanomaterials, 2023
Soot-containing terbium (Tb)-embedded fullerenes were prepared by evaporation of Tb4O7-doped graphite rods in an electric arc discharge chamber. After 1,2,4-trichlorobenzene extraction of the soot and rotary evaporation of the extract, a solid product ...
Wei Dong, Qin Zhou, Wangqiang Shen, Le Yang, Peng Jin, Xing Lu, Yongfu Lian   +6 more
doaj   +1 more source

New insights into electronic and adsorption energies of metallofullerenes C19M

Results in Materials, 2023
A comprehensive electronic investigation was carried out by G09W program to provide new insights into the adsorption energies of metallofullerenes C19M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn). In this regard, the DFT calculations were performed on
A.A. El-Barbary, I.F.M. AL-Dosari
doaj   +1 more source

Recent advances in endohedral metallofullerenes. [PDF]

Fundam Res
Fullerenes are a collection of closed polycyclic polymers consisting exclusively of carbon atoms. Recent remarkable advancements in the fabrication of metal-fullerene nanocatalysts and polymeric fullerene layers have significantly expanded the potential applications of fullerenes in various domains, including electrocatalysis, transistors, energy ...
Cai W, Zhang M, Echegoyen L, Lu X.
europepmc   +4 more sources

H₂O·HF@C₇₀: Encapsulation Energetics and Thermodynamics

Inorganics, 2023
This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H2O by the IPR (isolated pentagon rule) C70 fullerene cage, yielding H2O·HF@C70 species which were synthesized and ...
Zdeněk Slanina, Filip Uhlík, Xing Lu, Takeshi Akasaka, Ludwik Adamowicz   +4 more
doaj   +1 more source

Controlling the reactivity of La@C82 by reduction: reaction of the La@C82 anion with alkyl halide with high regioselectivity

Beilstein Journal of Organic Chemistry, 2023
Endohedral metallofullerenes have excellent redox properties, which can be used to vary their reactivity to certain classes of molecules, such as alkyl halides. In this study, the thermal reaction of the La@C2v-C82 anion with benzyl bromide derivatives 1
Yutaka Maeda, Saeka Akita, Mitsuaki Suzuki, Michio Yamada, Takeshi Akasaka, Kaoru Kobayashi, Shigeru Nagase   +6 more
doaj   +1 more source

Azaporphyrinoid-Based Photo- and Electroactive Architectures for Advanced Functional Materials. [PDF]

Adv Mater
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Labella J, Azizi K, Guldi DM, Torres T.
europepmc   +2 more sources

Room-temperature logic-in-memory operations in single-metallofullerene devices [PDF]

, 2022
In-memory computing provides an opportunity to meet the growing demands of large data-driven applications such as machine learning, by colocating logic operations and data storage.
Wu, Qingqing, Li, Jing, Hou, Songjun, Lambert, Colin   +3 more
core   +5 more sources

Pr@C₈₂ Metallofullerene: Calculated Isomeric Populations

Inorganics, 2023
Relative equilibrium populations of the five lowest-energy isolated-pentagon-rule (IPR) isomeric structures of Pr@C82 under high-temperature fullerene synthesis conditions were calculated with the Gibbs energy terms based on molecular characteristics ...
Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz   +4 more
doaj   +1 more source

Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C-78 [PDF]

, 2005
We show by means of density functional calculations that the previously synthesized metallofullerene Ti2C80 does not take the form of Ti-2@C-80, but is a titanium carbide endohedral metallofullerene, Ti2C2@C-78, that has a C-78(6-)(D-3h) cage which ...
谭凯, Kai Tan, Xin Lu, 吕鑫
core   +1 more source