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Electron transfer modifies chemical properties of C-70 fullerene surface: An ab initio molecular dynamics study of C70O3 molozonides doped with light atoms


Bil, Andrzej; Hutter, Juerg; Morrison, Carole A (2014). Electron transfer modifies chemical properties of C-70 fullerene surface: An ab initio molecular dynamics study of C70O3 molozonides doped with light atoms. Chemical Physics Letters, 605-606:93-97.

Abstract

Light metal atoms such as Li, K (electronic state S-2(1/2)) or Ca (S-1(0)) encapsulated in a C-70 cage considerably modifies the chemical properties of the fullerene surface due to metal-to-cage electron transfer. H-doped and anion ozonide systems were also considered to validate the electron transfer hypothesis. The relative stabilities of the eight isomers of the C70O3 molozonide series at room temperature depend on the identity of the endohedral guest, as was the preferred channel for thermal decomposition. No electron transfer was observed for the complex N@C-70 where the fullerene acts as an inert container for the S-4(3/2) radical. (C) 2014 Elsevier B.V. All rights reserved.

Abstract

Light metal atoms such as Li, K (electronic state S-2(1/2)) or Ca (S-1(0)) encapsulated in a C-70 cage considerably modifies the chemical properties of the fullerene surface due to metal-to-cage electron transfer. H-doped and anion ozonide systems were also considered to validate the electron transfer hypothesis. The relative stabilities of the eight isomers of the C70O3 molozonide series at room temperature depend on the identity of the endohedral guest, as was the preferred channel for thermal decomposition. No electron transfer was observed for the complex N@C-70 where the fullerene acts as an inert container for the S-4(3/2) radical. (C) 2014 Elsevier B.V. All rights reserved.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Date:2014
Deposited On:21 Oct 2014 12:16
Last Modified:05 Apr 2016 18:23
Publisher:Elsevier
ISSN:0009-2614
Publisher DOI:https://doi.org/10.1016/j.cplett.2014.05.025

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