SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 464, Issue 1-3, 1999, Pages 31-38

Density-functional and plane-wave approach to structural properties of poly(p-phenylene) and poly(p-phenylene vinylene)

(2) Capaz, R B a Caldas, M J b

a FEDERAL UNIVERSITY OF RIO DE JANEIRO (Brazil)

b UNIVERSITY OF SÃO PAULO (Brazil)

Author keywords

Ab initio; Conjugated polymers; LDA; PPP; PPV

Indexed keywords

POLY(4 PHENYLENE VINYLENE); POLY(4 PHENYLENE); POLYMER; UNCLASSIFIED DRUG;

ACCURACY; ANALYTIC METHOD; CHEMICAL STRUCTURE; CONFERENCE PAPER; ENERGY; STRUCTURE ANALYSIS; TEMPERATURE SENSITIVITY; THEORY; VALIDATION PROCESS;

EID: 0033580530 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)00532-6 Document Type: Conference Paper

Times cited : (14)

References (46)

1
- 34848888533
- Shirakawa H., Chiang C.K., Fincher C.R., Park Y.W., Heeger A.J., Louis E.J., Gau S.C., MacDiarmid A.G. Phys. Rev. Lett. 39:1977;1098.
- (1977) Phys. Rev. Lett. , vol.39 , pp. 1098
- Shirakawa, H.¹ Chiang, C.K.² Fincher, C.R.³ Park, Y.W.⁴ Heeger, A.J.⁵ Louis, E.J.⁶ Gau, S.C.⁷ MacDiarmid, A.G.⁸

2
- 0025498642
- Burroughes J.H., Bradley D.D.C., Brown A.R., Marks R.N., Mackay K., Friend R.H., Burns P.L., Holmes A.B. Nature. 347:1990;539.
- (1990) Nature , vol.347 , pp. 539
- Burroughes, J.H.¹ Bradley, D.D.C.² Brown, A.R.³ Marks, R.N.⁴ Mackay, K.⁵ Friend, R.H.⁶ Burns, P.L.⁷ Holmes, A.B.⁸

3
- 0142076962
- Grem G., Leditzky G., Ullrich B., Leising G. Adv. Mater. 4:1992;36.
- (1992) Adv. Mater. , vol.4 , pp. 36
- Grem, G.¹ Leditzky, G.² Ullrich, B.³ Leising, G.⁴

4
- 0029830052
- Tessler N., Denton G.J., Friend R.H. Nature. 382:1996;695.
- (1996) Nature , vol.382 , pp. 695
- Tessler, N.¹ Denton, G.J.² Friend, R.H.³

5
- 10144224985
- Hide F., Diaz-García M.A., Schwartz B.J., Andersson M.R., Pei Q., Heeger A.J. Science. 273:1996;1833.
- (1996) Science , vol.273 , pp. 1833
- Hide, F.¹ Diaz-García, M.A.² Schwartz, B.J.³ Andersson, M.R.⁴ Pei, Q.⁵ Heeger, A.J.⁶

6
- 0000343197
- K. Harigaya, J. Phys.: Condens. Matter 9 (1997) 5253; Chem. Phys. Lett. 268 (1997) 535; M. Chandross, S. Mazumdar, Phys. Rev. B 55 (1997) 1497; Z.G. Yu, R.T. Fu, C.Q. Wu, X. Sun, K. Nasu, Phys. Rev. B 52 (1995) 4849.
- (1997) J. Phys.: Condens. Matter , vol.9 , pp. 5253
- Harigaya, K.¹

7
- 0031576969
- K. Harigaya, J. Phys.: Condens. Matter 9 (1997) 5253; Chem. Phys. Lett. 268 (1997) 535; M. Chandross, S. Mazumdar, Phys. Rev. B 55 (1997) 1497; Z.G. Yu, R.T. Fu, C.Q. Wu, X. Sun, K. Nasu, Phys. Rev. B 52 (1995) 4849.
- (1997) Chem. Phys. Lett. , vol.268 , pp. 535

8
- 0001011303
- K. Harigaya, J. Phys.: Condens. Matter 9 (1997) 5253; Chem. Phys. Lett. 268 (1997) 535; M. Chandross, S. Mazumdar, Phys. Rev. B 55 (1997) 1497; Z.G. Yu, R.T. Fu, C.Q. Wu, X. Sun, K. Nasu, Phys. Rev. B 52 (1995) 4849.
- (1997) Phys. Rev. B , vol.55 , pp. 1497
- Chandross, M.¹ Mazumdar, S.²

9
- 0042745202
- K. Harigaya, J. Phys.: Condens. Matter 9 (1997) 5253; Chem. Phys. Lett. 268 (1997) 535; M. Chandross, S. Mazumdar, Phys. Rev. B 55 (1997) 1497; Z.G. Yu, R.T. Fu, C.Q. Wu, X. Sun, K. Nasu, Phys. Rev. B 52 (1995) 4849.
- (1995) Phys. Rev. B , vol.52 , pp. 4849
- Yu, Z.G.¹ Fu, R.T.² Wu, C.Q.³ Sun, X.⁴ Nasu, K.⁵

10
- 0013353427
- Rappe A.M., Joannopoulos J.D., Bash P.A. J. Am. Chem. Soc. 114:1992;6466.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 6466
- Rappe, A.M.¹ Joannopoulos, J.D.² Bash, P.A.³

11
- 0242370425
- Gomes da Costa P., Dandrea R.G., Conwell E.M. Phys. Rev. B. 47:1993;1800.
- (1993) Phys. Rev. B , vol.47 , pp. 1800
- Gomes Da Costa, P.¹ Dandrea, R.G.² Conwell, E.M.³

12
- 0000958064
- Ambrosch-Draxl C., Majewski J.A., Vogl P., Leising G. Phys. Rev. B. 51:1995;9668.
- (1995) Phys. Rev. B , vol.51 , pp. 9668
- Ambrosch-Draxl, C.¹ Majewski, J.A.² Vogl, P.³ Leising, G.⁴

13
- 0027574750
- Brocks G., Kelly P.J., Car R. Synth. Met. 55-57:1993;4243.
- (1993) Synth. Met. , vol.5557 , pp. 4243
- Brocks, G.¹ Kelly, P.J.² Car, R.³

14
- 0000155235
- Vogl P., Campbell D.K. Phys. Rev. B. 41:1990;12 797.
- (1990) Phys. Rev. B , vol.41 , pp. 12797
- Vogl, P.¹ Campbell, D.K.²

15
- 85069257109
- Hohenberg P., Kohn W. Phys. Rev. 864B:1964.
- (1964) Phys. Rev. , vol.864
- Hohenberg, P.¹ Kohn, W.²

16
- 0000730120
- Kohn W., Sham L.J. Phys. Rev. 1133A:1965;140.
- (1965) Phys. Rev , vol.1133 , pp. 140
- Kohn, W.¹ Sham, L.J.²

17
- 33744691386
- Ceperley D.M., Alder B.J. Phys. Rev. Lett. 45:1980;566.
- (1980) Phys. Rev. Lett. , vol.45 , pp. 566
- Ceperley, D.M.¹ Alder, B.J.²

18
- 26144450583
- Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

19
- 0004116685
- Berlin: Springer-Verlag
- Fulde P. Electron Correlations in Molecules and Solids. 1993;Springer-Verlag, Berlin.
- (1993) Electron Correlations in Molecules and Solids
- Fulde, P.¹

20
- 4243943295
- Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

21
- 0001110771
- Hybertsen M.S., Louie S.G. Phys. Rev. Lett. 55:1985;1418.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 1418
- Hybertsen, M.S.¹ Louie, S.G.²

22
- 12344328934
- D. J. Chadi, M.L. Cohen, Phys. Rev. B, 8 (1973) 5747; J.D. Joannopoulos, M. L. Cohen, J. Phys. C, 6 (1973) 1572; H.J. Monkhorst, J.D. Pack, Phys. Rev. B, 13 (1976) 5188.
- (1973) Phys. Rev. B , vol.8 , pp. 5747
- Chadi, D.J.¹ Cohen, M.L.²

23
- 0344628459
- D. J. Chadi, M.L. Cohen, Phys. Rev. B, 8 (1973) 5747; J.D. Joannopoulos, M. L. Cohen, J. Phys. C, 6 (1973) 1572; H.J. Monkhorst, J.D. Pack, Phys. Rev. B, 13 (1976) 5188.
- (1973) J. Phys. C , vol.6 , pp. 1572
- Joannopoulos, J.D.¹ Cohen, M.L.²

24
- 1842816907
- D. J. Chadi, M.L. Cohen, Phys. Rev. B, 8 (1973) 5747; J.D. Joannopoulos, M. L. Cohen, J. Phys. C, 6 (1973) 1572; H.J. Monkhorst, J.D. Pack, Phys. Rev. B, 13 (1976) 5188.
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.J.¹ Pack, J.D.²

25
- 0000824211
- Rappe A.M., Rabe K.M., Kaxiras E., Joannopoulos J.D. Phys. Rev. B. 41:1990;1227.
- (1990) Phys. Rev. B , vol.41 , pp. 1227
- Rappe, A.M.¹ Rabe, K.M.² Kaxiras, E.³ Joannopoulos, J.D.⁴

26
- 4243606192
- Car R., Parrinello M. Phys. Rev. Lett. 55:1985;2471.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

27
- 11944256577
- Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Rev. Mod. Phys. 64:1992;1045.
- (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
- Payne, M.C.¹ Teter, M.P.² Allan, D.C.³ Arias, T.A.⁴ Joannopoulos, J.D.⁵

28
- 85069258288
- Brommer K.D., Needels M., Larson B.E., Joannopoulos J.D. Phys. Rev. Lett. 68:1992;1351.
- (1992) Phys. Rev. Lett. , vol.68 , pp. 1351
- Brommer, K.D.¹ Needels, M.² Larson, B.E.³ Joannopoulos, J.D.⁴

29
- 0026837981
- S. Sasaki, J. Polymer Sci. B 30 (1992) 293; K.D. Aichholzer (unpublished); H.M. Rietveld, E.N. Maslen, C.J.B. Clews, Acta Crystallogr. Sec. B 26 (1970) 693; Y. Delugeard, J. Desuche, J.L. Baudour, Acta Crystallogr. Sec. B 32 (1976) 702; J.L. Baudour, H. Cailleau, W.B. Yelon, Acta Crystallogr. Sec. B 33 (1977) 1773.
- (1992) J. Polymer Sci. B , vol.30 , pp. 293
- Sasaki, S.¹

30
- 0026837981
- (unpublished)
- S. Sasaki, J. Polymer Sci. B 30 (1992) 293; K.D. Aichholzer (unpublished); H.M. Rietveld, E.N. Maslen, C.J.B. Clews, Acta Crystallogr. Sec. B 26 (1970) 693; Y. Delugeard, J. Desuche, J.L. Baudour, Acta Crystallogr. Sec. B 32 (1976) 702; J.L. Baudour, H. Cailleau, W.B. Yelon, Acta Crystallogr. Sec. B 33 (1977) 1773.
- Aichholzer, K.D.¹

31
- 0026837981
- S. Sasaki, J. Polymer Sci. B 30 (1992) 293; K.D. Aichholzer (unpublished); H.M. Rietveld, E.N. Maslen, C.J.B. Clews, Acta Crystallogr. Sec. B 26 (1970) 693; Y. Delugeard, J. Desuche, J.L. Baudour, Acta Crystallogr. Sec. B 32 (1976) 702; J.L. Baudour, H. Cailleau, W.B. Yelon, Acta Crystallogr. Sec. B 33 (1977) 1773.
- (1970) Acta Crystallogr. Sec. B , vol.26 , pp. 693
- Rietveld, H.M.¹ Maslen, E.N.² Clews, C.J.B.³

32
- 0026837981
- S. Sasaki, J. Polymer Sci. B 30 (1992) 293; K.D. Aichholzer (unpublished); H.M. Rietveld, E.N. Maslen, C.J.B. Clews, Acta Crystallogr. Sec. B 26 (1970) 693; Y. Delugeard, J. Desuche, J.L. Baudour, Acta Crystallogr. Sec. B 32 (1976) 702; J.L. Baudour, H. Cailleau, W.B. Yelon, Acta Crystallogr. Sec. B 33 (1977) 1773.
- (1976) Acta Crystallogr. Sec. B , vol.32 , pp. 702
- Delugeard, Y.¹ Desuche, J.² Baudour, J.L.³

33
- 0026837981
- S. Sasaki, J. Polymer Sci. B 30 (1992) 293; K.D. Aichholzer (unpublished); H.M. Rietveld, E.N. Maslen, C.J.B. Clews, Acta Crystallogr. Sec. B 26 (1970) 693; Y. Delugeard, J. Desuche, J.L. Baudour, Acta Crystallogr. Sec. B 32 (1976) 702; J.L. Baudour, H. Cailleau, W.B. Yelon, Acta Crystallogr. Sec. B 33 (1977) 1773.
- (1977) Acta Crystallogr. Sec. B , vol.33 , pp. 1773
- Baudour, J.L.¹ Cailleau, H.² Yelon, W.B.³

34
- 0023450603
- Bradley D.D.C. J. Phys. D: Appl. Phys. 20:1987;1389.
- (1987) J. Phys. D: Appl. Phys. , vol.20 , pp. 1389
- Bradley, D.D.C.¹

35
- 0001370173
- P. Kovacic, M.B. Feldman, J.P. Kovacic, J.B. Lando, J. Appl. Polym. Sci. 12 (1968) 1735; M. Stamm, J. Hocker, J. Phys. (Paris) Colloq. 44 (1983) C3-667; M. Stamm, J. Fink, B. Tieke, Mol. Cryst. Liq. Cryst. 118 (1985) 281.
- (1968) J. Appl. Polym. Sci. , vol.12 , pp. 1735
- Kovacic, P.¹ Feldman, M.B.² Kovacic, J.P.³ Lando, J.B.⁴

36
- 0001370173
- P. Kovacic, M.B. Feldman, J.P. Kovacic, J.B. Lando, J. Appl. Polym. Sci. 12 (1968) 1735; M. Stamm, J. Hocker, J. Phys. (Paris) Colloq. 44 (1983) C3-667; M. Stamm, J. Fink, B. Tieke, Mol. Cryst. Liq. Cryst. 118 (1985) 281.
- (1983) J. Phys. (Paris) Colloq. , vol.44
- Stamm, M.¹ Hocker, J.²

37
- 0001370173
- P. Kovacic, M.B. Feldman, J.P. Kovacic, J.B. Lando, J. Appl. Polym. Sci. 12 (1968) 1735; M. Stamm, J. Hocker, J. Phys. (Paris) Colloq. 44 (1983) C3-667; M. Stamm, J. Fink, B. Tieke, Mol. Cryst. Liq. Cryst. 118 (1985) 281.
- (1985) Mol. Cryst. Liq. Cryst. , vol.118 , pp. 281
- Stamm, M.¹ Fink, J.² Tieke, B.³

38
- 8444228475
- Chen D., Winokur M.J., Masse M., Karasz F.E. Phys. Rev. B. 41:1990;6759.
- (1990) Phys. Rev. B , vol.41 , pp. 6759
- Chen, D.¹ Winokur, M.J.² Masse, M.³ Karasz, F.E.⁴

39
- 0001414121
- Baudour J.L., Delugeard Y., Rivet P. Acta. Crysttalogr. B. 34:1978;625.
- (1978) Acta. Crysttalogr. B , vol.34 , pp. 625
- Baudour, J.L.¹ Delugeard, Y.² Rivet, P.³

40
- 85069260036
- A. Almenningen, O. Bastiansen, L. Fernholt, B.N. Cyvin, S.J. Cyvin, S. Samdal, J. Mol. Struct., 128 (1985) 29; O. Bastiansen, S. Samdal, J. Mol. Struct., 128 (1985) 115.
- (1985) J. Mol. Struct. , vol.128 , pp. 29
- Almenningen, A.¹ Bastiansen, O.² Fernholt, L.³ Cyvin, B.N.⁴ Cyvin, S.J.⁵ Samdal, S.⁶

41
- 4143081998
- A. Almenningen, O. Bastiansen, L. Fernholt, B.N. Cyvin, S.J. Cyvin, S. Samdal, J. Mol. Struct., 128 (1985) 29; O. Bastiansen, S. Samdal, J. Mol. Struct., 128 (1985) 115.
- (1985) J. Mol. Struct. , vol.128 , pp. 115
- Bastiansen, O.¹ Samdal, S.²

42
- 4243491226
- Brédas J.L., Thémans B., Fripiat J.G., André J.M., Chance R.R. Phys. Rev. B. 29:1984;6761.
- (1984) Phys. Rev. B , vol.29 , pp. 6761
- Brédas, J.L.¹ Thémans, B.² Fripiat, J.G.³ André, J.M.⁴ Chance, R.R.⁵

43
- 0000664640
- Baudour J.L. Acta Crystallogr. B. 47:1991;935.
- (1991) Acta Crystallogr. B , vol.47 , pp. 935
- Baudour, J.L.¹

44
- 0020781806
- Toudic B., Gallier J., Rivet P., Cailleau H. Solid State Commun. 47:1983;291.
- (1983) Solid State Commun. , vol.47 , pp. 291
- Toudic, B.¹ Gallier, J.² Rivet, P.³ Cailleau, H.⁴

45
- 0001703598
- Chen D., Winokur M.J., Masse M.A., Karasz F.E. Polymer. 33:1992;3116.
- (1992) Polymer , vol.33 , pp. 3116
- Chen, D.¹ Winokur, M.J.² Masse, M.A.³ Karasz, F.E.⁴

46
- 0026622507
- Simpson J.H., Rice D.M., Karasz F.E. J. Polym. Sci. B. Polym. Phys. 30:1992;11.
- (1992) J. Polym. Sci. B. Polym. Phys. , vol.30 , pp. 11
- Simpson, J.H.¹ Rice, D.M.² Karasz, F.E.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.