Electrical conductivity and DFT investigations of a 2D Cu ^{I} -TCNQ ^{II−} framework

Ashley L. Sutton; Brendan F. Abrahams; Christopher J. Commons; A. David Dharma; Lars Goerigk; Simon G. Hardin; Timothy A. Hudson; Richard Robson

doi:10.1039/d3tc03237j

journal article·2023Open access

Electrical conductivity and DFT investigations of a 2D Cu ^I -TCNQ ^II− framework

Ashley L. Sutton, Brendan F. Abrahams, Christopher J. Commons, A. David Dharma, Lars Goerigk, Simon G. Hardin, Timothy A. Hudson, Richard Robson

Journal of Materials Chemistry C· Volume 11· Issue 43

Publisher page Open full text

Source abstract

Abstract

A stacked 2D Cu( i ) coordination polymer displays electrical conductivity with DFT calculations revealing a band structure comprised of donor TCNQ ^II− and acceptor 2,5-dimethylpyrazine p-orbitals.

Only a short abstract or summary was supplied by the source.

Source: crossref · Quality: short

Research context

Polymers

OpenAlex topics: Organic and Molecular Conductors Research · Metal-Organic Frameworks: Synthesis and Applications · Magnetism in coordination complexes

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

School of Chemistry, University of Melbourne, Victoria, 3010, Australia

Funding

Australian Research Council · National Computational Infrastructure

References (33)

Show source-provided references

1. Sun · Angew. Chem., Int. Ed. · 2016 · 55 · 356610.1002/anie.201506219 ↗

2. Murase · Inorg. Chem. · 2017 · 56 · 1437310.1021/acs.inorgchem.7b02090 ↗

3. Kambe · J. Am. Chem. Soc. · 2013 · 135 · 246210.1021/ja312380b ↗

4. DeGayner · J. Am. Chem. Soc. · 2017 · 139 · 417510.1021/jacs.7b00705 ↗

5. Goetz · J. Mater. Chem. C · 2014 · 2 · 306510.1039/C3TC32062F ↗

6. Cohen · Phys. Rev. B: Solid State · 1974 · 10 · 129810.1103/PhysRevB.10.1298 ↗

7. Abrahams · Cryst. Growth Des. · 2008 · 8 · 112310.1021/cg800048e ↗

8. Abrahams · Cryst. Growth Des. · 2010 · 10 · 286010.1021/cg100568a ↗

9. Abrahams · CrystEngComm · 2012 · 14 · 35110.1039/C1CE06104F ↗

10. Abrahams · Cryst. Growth Des. · 2013 · 13 · 301810.1021/cg400420h ↗

11. Abrahams · Aust. J. Chem. · 2014 · 67 · 187110.1071/CH14414 ↗

12. Le · Inorg. Chem. · 2014 · 53 · 323010.1021/ic500225v ↗

13. Saber · Chem. – Eur. J. · 2014 · 20 · 759310.1002/chem.201402227 ↗

14. Abrahams · Cryst. Growth Des. · 2015 · 15 · 243710.1021/acs.cgd.5b00220 ↗

15. Abrahams · CrystEngComm · 2018 · 20 · 313110.1039/C8CE00413G ↗

16. Elliott · Inorg. Chem. · 2021 · 60 · 1365810.1021/acs.inorgchem.1c01979 ↗

17. Hudson · Cryst. Growth Des. · 2009 · 9 · 165810.1021/cg801400j ↗

18. Sutton · CrystEngComm · 2014 · 16 · 523410.1039/c4ce00289j ↗

19. Heintz · Inorg. Chem. · 1999 · 38 · 14410.1021/ic9812095 ↗

20. Bernal · Proc. R. Soc. London, Ser. A · 1924 · A106 · 749

21. Kistenmacher · Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. · 1982 · 38 · 119310.1107/S0567740882005275 ↗

22. Umland · J. Phys. Chem. · 1988 · 92 · 645610.1021/j100333a053 ↗

23. Matsuzaki · Solid State Commun. · 1980 · 33 · 40310.1016/0038-1098(80)90429-9 ↗

24. Chappell · J. Am. Chem. Soc. · 1981 · 103 · 244210.1021/ja00399a066 ↗

25. Shimomura · Inorg. Chem. · 2011 · 50 · 17210.1021/ic1015498 ↗

26. Narayan · J. Am. Chem. Soc. · 2012 · 134 · 1293210.1021/ja3059827 ↗

27. Park · J. Am. Chem. Soc. · 2015 · 137 · 177410.1021/ja512437u ↗

28. Krukau · J. Chem. Phys. · 2006 · 125 · 22410610.1063/1.2404663 ↗

29. Perdew · Phys. Rev. Lett. · 1996 · 77 · 386510.1103/PhysRevLett.77.3865 ↗

30. Grimme · J. Comput. Chem. · 2011 · 32 · 145610.1002/jcc.21759 ↗

31. Grimme · J. Chem. Phys. · 2010 · 132 · 15410410.1063/1.3382344 ↗

32. Abrahams · Cryst. Growth Des. · 2011 · 11 · 271710.1021/cg2005908 ↗

33. Kingsbury · Cryst. Growth Des. · 2017 · 17 · 146510.1021/acs.cgd.6b01886 ↗