caa a22 4500 605487316 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00214-015-1704-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1704-9 Németh Károly Physics Department, Illinois Institute of Technology, 60616, Chicago, IL, USA aut Metallic and semiconducting 1D conjugated polymers based on -S-C $$\equiv $$ ≡ C- repeating units in poly(sulfur acetylide) [Elektronische Daten] [Károly Németh] The existence and the properties of a new 1D conjugated polymer, poly(sulfur acetylide), with -S-C $$\equiv $$ ≡ C- repeating unit are predicted on the basis of density functional theory calculations. Depending on the conformation of the polymer, specifically on the C-S-C angles, the corresponding material is either a metallic conductor (C-S-C near linear) or a semiconductor (C-S-C not linear). It is a semiconductor with 1.6eV band gap in the minimum energy conformation bent geometry. The polymer can be stretched out at a relatively large and impractical energy cost of 2.6eV per -S-C $$\equiv $$ ≡ C- unit upon which it becomes a metallic conductor. However, this semiconductor-metal transition appears to be unique in as much as it happens along a bending mode of the polymeric backbone. This new material appears to be easy to synthesize and is expected to be stable under normal conditions. Despite its simplicity and close relation to other well-known 1D conjugated polymers, such as poly(sulfur nitride) $$\hbox {(SN)}_{x}$$ (SN) x , polyacetylene $$\hbox {(CH)}_{x}$$ (CH) x or polyyne (-C $$\equiv $$ ≡ C-) $$_{x}$$ x , poly(sulfur acetylide) still remains to be explored. Springer-Verlag Berlin Heidelberg, 2015 Poly(sulfur acetylide) nationallicence Conjugated polymer nationallicence Organic semiconductor nationallicence Band structure design nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-6 1432-881X 134:9<1 2015 134 214 https://doi.org/10.1007/s00214-015-1704-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1704-9 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Németh Károly Physics Department, Illinois Institute of Technology, 60616, Chicago, IL, USA aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-6 1432-881X 134:9<1 2015 134 214