First–principles calculations on the structural evolution of solid fullerene–like CPx
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 426, no 4-6, 374-379 p.Article in journal (Refereed) Published
The formation and structural evolution of fullerene-like (FL) carbon phosphide (CPx) during synthetic growth were studied by first-principles calculations. Geometry optimizations and comparison between the cohesive energies suggest stability for solid FL-CPx compounds. In comparison with fullerene-like carbon nitride, higher curvature of the graphene sheets and higher density of cross-linkages between them is predicted and explained by the different electronic properties of P and N. Cage-like and onion-like structures, both containing tetragons, are found to be typical for fullerene-like CPx. Segregation of P is predicted at fractions exceeding ~20 at.%.
Place, publisher, year, edition, pages
2006. Vol. 426, no 4-6, 374-379 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-14231DOI: 10.1016/j.cplett.2006.05.087OAI: oai:DiVA.org:liu-14231DiVA: diva2:22949