Fullerene-like CSx: A first-principles study of synthetic growth

[Display omitted] ► Synthetic growth of Fullerene-Like Sulpho Carbide (FL-CSx) was studied by DFT. ► Precursors with impact for CSx are the neutrals SCCS, SCS, CCS, C2S4, and the anions CCS, C2S, C2. ► Similar to other FL-compounds, defects in CSx include pentagons. ► Structuraly, FL-CSx is between...

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Published inChemical physics letters Vol. 506; no. 1-3; pp. 86 - 91
Main Authors Goyenola, C., Gueorguiev, G.K., Stafström, S., Hultman, L.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 11.04.2011
Subjects
TECHNOLOGY
TEKNIKVETENSKAP
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Summary:[Display omitted] ► Synthetic growth of Fullerene-Like Sulpho Carbide (FL-CSx) was studied by DFT. ► Precursors with impact for CSx are the neutrals SCCS, SCS, CCS, C2S4, and the anions CCS, C2S, C2. ► Similar to other FL-compounds, defects in CSx include pentagons. ► Structuraly, FL-CSx is between FL-Carbon Nitride and FL-Phosphorus Carbide. 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2011.02.059