Dissemin is shutting down on January 1st, 2025

Published in

Elsevier, Chemical Physics Letters, 1-3(510), p. 14-17

DOI: 10.1016/j.cplett.2011.05.019

Links

Tools

Export citation

Search in Google Scholar

Thermal behavior of Si-doped fullerenes vs their structural stability at T=0K: A density functional study

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

We establish the topological conditions underlying the thermal stability of C(3)0Si(30) clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of Si-C bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the Kleynman-Bylander construction. (C) 2011 Elsevier B.V. All rights reserved.