Fullerene-like CSx: A first-principles study of synthetic growth
2011 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 506, no 1-3, 86-91 p.Article in journal (Refereed) Published
Fullerene-Like (FL) Sulpho-Carbide (CSx) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C2S, CS2, and C2S2 in isolated form. The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CNx and FL-CPx compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CSx compounds.
Place, publisher, year, edition, pages
Elsevier Science B.V., Amsterdam. , 2011. Vol. 506, no 1-3, 86-91 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-67563DOI: 10.1016/j.cplett.2011.02.059ISI: 000288987600016OAI: oai:DiVA.org:liu-67563DiVA: diva2:411282
Cecilia Goyenola, Gueorgui Kostov Gueorguiev, Sven Stafström and Lars Hultman, Fullerene-like CSx: A first-principles study of synthetic growth, 2011, CHEMICAL PHYSICS LETTERS, (506), 1-3, 86-91.
Copyright: Elsevier Science B.V., Amsterdam.