Stability of group-V endohedral fullerenes

Tsetseris, L

dc.contributor.author	Tsetseris, L	en
dc.date.accessioned	2014-03-01T01:37:07Z
dc.date.available	2014-03-01T01:37:07Z
dc.date.issued	2011	en
dc.identifier.issn	1932-7447	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/21451
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Nanoscience & Nanotechnology	en
dc.subject.classification	Materials Science, Multidisciplinary	en
dc.subject.other	Atomic-scale mechanisms	en
dc.subject.other	Density-functional theory calculations	en
dc.subject.other	Elevated temperature	en
dc.subject.other	Endohedral fullerene	en
dc.subject.other	Endohedrals	en
dc.subject.other	Experimental data	en
dc.subject.other	Trapped atoms	en
dc.subject.other	Density functional theory	en
dc.subject.other	Fullerenes	en
dc.subject.other	Activation energy	en
dc.title	Stability of group-V endohedral fullerenes	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp108277v	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp108277v	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	Most applications of endohedral fullerenes (A@C60) require theretainment of the trapped atoms at the center of C60 cages even after annealing at elevated temperatures. Here we use density-functional theory calculations to identify the atomic-scale mechanisms for loss of group-V elements (namely N, P, and As) from corresponding A@C60 species. We find that the interaction of N@C60 with solvent CS2 or other C60 molecules reduces the N escape activation energy by more than 0.5 eV compared to the case of isolated N@C60s. These results are in agreement with experimental data on N endohedral loss at 450-550 K. In contrast, we find that P@C60 and As@C60 are significantly more robust under annealing due to high P and As escape activation energies. © 2011 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry C	en
dc.identifier.doi	10.1021/jp108277v	en
dc.identifier.isi	ISI:000287833200002	en
dc.identifier.volume	115	en
dc.identifier.issue	9	en
dc.identifier.spage	3528	en
dc.identifier.epage	3533	en