ABSTRACT SUBMITTED For the Los Angeles Meeting of the

American Physical Society March 21-25 1983

PACS Number 7240 Conducting Polymers

Self-Consistent Crystal Potential and Band Structure of 3D trans-(CH)x PM GRANT and IP BATRA IBM Research Lab--We have made the first calculation of the crystal potential charge density and band structure of 3D trans-(CH)x Our compushytational technique was the self-consistent pseudopotential method With this method we have been able to partition the total energy into one-electron exchange and Madelung contributions and sepashyrate out interchain interaction terms From our results we obtain estimates of the soliton coupling constant and interchain soliton isolation We also determine the interchain transfer integrals and the electronic anisotropy of ideally crystalline trans-(CH)xshy

(X) Prefer Standard Session Paul M Grant IBM Research Laboratory 5600 Cottle Road K32281 San Jose CA 95193

-~

Bulletin of the American

Physical ociety

Program of the 1983 March Meeting in Los Angeles CA 21-25 March 1983

Volume 28 Number 3 March 1983 Published by The American Physical Society through the American Institute of Physics

e ~kL

tcts

= and

~x and ~emically

mditions ill be changes1 struc-The

ion and lvorably ise the 1 (Oi)x I

erences Lals 19 of hystereshy

1 curves I This

The nt of the i cbes lsteresis

er i c phase bauer ~ ttice ~ _ At _~ 2+ and igh dopant gnetically 10 not ) aggreshyy higher ssoc1ashydopant

1s ition uced lhase

liNKEL

ItL MF studied dopant roscopy _ 0 K and pectrum m s)

I r eported 3i te (o pendent u ant

U tshy

1 aut j into nq tempshy_nd icates 1 disshy

persed ions in sites with low frequency vibrational modes

bull Supported by the National Science Foundation 1 A Pron I Kul s zewicz D Sillaud and J Przyluski JCS Chem Corron 554 783 (1981)

1100 DE II The Ele c tronic Pw erties of CH(FeCl) 061 1 Y 1] PARK J C WOO K R YOO W K HAN bull middot R dloI Seoul National U Seoul Korea T KOBAYASHI and H SHIRAKAWA U of Tsukuba Ibaraki Japan--The tempershya t ure dependence of dc conductivity thermopower and electron paramagnetic resonance (EPR) results on ICH(FeC1 4 ) 0611x are reported The dc conductivity and thermopower measuremencs indi cate metallic charge transshyport along the polyacetylene chain interrupted by the interfihril contact resistances and also dragged by the dopant ions below 50 K The initial measurements of EPR show Dysonian lineshape with very broad linewidth (6HZ 600G at room temperature) The temperature dependence of EPR absorption intensity implies that there exist locali shyzed ma gnetic moments with antiferromagnetic interaction T~e observed g value (gz203) suggests the dopant anion is in a middot form of (FeC1 )-4

Supported by KOSEF(Korea) and MESC Grant-in-Aid ~o 56470083 (Japan)

11 12 DE 12 Electrical Impedanc e Measurements of Polyacetylene Electrodes in Electrochemical Cells S R KURTZ W H SNYRL and D S GINLEY Sandia National Laboratories ALbuq ue rque NM 87185-- We repo rt the results of small signal impedance measurement s for electrochemically doped polyacetylene electrodes This experiment is performed concurrently with coulometry measurements that monitor

the concentration of the dopant species At high dopant concenrrations the open circuit cell voltage versus charge curve displays hysteresis Simultaneously hysteresis is observed in the charge transfer portion of he elec trode impedance This observation suggests 0ther processes in addition to diffusion determine the reversibility of ~lectrochemical doping of polyshyacetylene

This work performed at Sandia National Laboratories a U S Dept of Energy facility under COntract number DE-AC04-76DP00789

1124 DE 13 Frequency Dependence of the Conductivity and Dielectric Constant of CH(lrC16)y and CH(I)y J I GITTLEMAN and S BOZOWSKI RCA Labs and E K SICHEL GTE Labs -- We have measured the ac properties of polyshyacetylene doped with R2IrC166H20 and 12 from 105 to 107 Hz at room temperature We find in both caees that the conductivity is only weakly dependent on frequency in agreement with previous work 12 However we find that the dielectric constant of CH(IrC16)y is anomalous ly large ~104 We suggest that the large dielectric conshystant can be modeled by an effective medium theory assuming that the CH(IrC16)y is a mi xture of conducting a nd insulating regions TEM evide nc e in support of ~e

model will be presented The results for CH(lrC16) will be contrasted with CH(I)y where TEM evidence s~ows a uniform distribution of dopant in the polyacecylene and the dielectric constant is significantly lower

1 PM Grant and M Krounbi Sol Stat Comm lsect 291 2 ( 1980)

A J Epstein HW Gibson PM Chaikin WG Clark aud G Gruner Chemica Scripta 12135 (1981)

1136 DE 14 Isomerization Kinetics in (CH) EA Imhoff and DS Fltchen CornelIO Ithaca ~ Y The kinetics of isomerization of polyacetylene films have been invesshy

tigated using sequences of Raman spectra excited at different laser wavelengths These selectively enhanced spectra reveal distinctly different time development for different trans features The most complete studies were made at 102 and 130u C with excitation at 4579 middot and 6709 nm The blue spectra are less affected by complicating chang~s in the optical constants of the sample during isomerization Disappearance of the cis features proceeds with at least t~ thirmally-activated rate constants the slower is -10 s- exp(-132eVkT) The appearance of the sharp trans peaks (at 1066 and 1454 em-I) is governed by th~e slow rate Other ~omponents of the broad trans bands accompanying these peaks grow with a range or-rates including some much faster than this slow rate The spectra recorded with red excitation show interesting but more complicated behavior These results are compared with those of other techniques and with models of non-uniform isomerization

Work supported in part by the NSF

11 48 DE 15 Bond Length Determination in Polyacetylene T C CLARKE R D KENDRICK and C S YANNONI IB~ San Jose Using nutation NNR spectroscopy we have been able to determine directly the carbon-carbon bond lengths in polyacetylene For trans-polyacetylen~ we find double and 3ingle bond lengths of 1 36 and 144 A respectively t~e

double bond in cis-polyacetylene is found to be 138 A These experiments also provide new insights into the mechanisms of polymerization and cis-trans isomerization in polyncetylene Thus we find that the two carbons of a given acetylene monomer unit end up doubly bonded to one another in the resulting cis-polymer However on isomerization the bonding sequencei s scrambled to give an es sentially equal probability that these two c arbons will be separated by a single or a double bond Interest ngly at 77 deg K we do not observe a rapid interchange of the gtingle and double bonds in trans-polyace tylene in the manner predicted for c hains containing a soliton defect suggesting that the majority of the carbons in the trans isomer are on conjugated segments which do not contain s uch mobile species

1200 DE 16 Tetrahedral ~-IiJlka in Polcetylene C T WHITE and M L ELERT Nallal Research Tabnratory and PAmrolt BRANI ExxQn Chemical ~-We propo~ that tetrahedral cross-links are formed during the cis to trans oonversion of polyacetylene Results of cluster calculations at the semi-empirical Hartree-Fock level including limited oonfiguration interaction demonstrate the stability of such defects The many-body part of the calculation shows that ooncomitant

with the cross-link formation a neutral soliton-like defect is generated on each chain participating in the cross-link lttese defects can be subsequently quenched by If-bond formation or additional cross-link formation OJr (esults are oonsistent with the observed burst of spins accompanying cis to middottrans oonversion as well as the increased embrittlement of the sample with isomshyerization

1212 DE 17 Self-Consistent Crystal Potential and Band Structure ~

3D trans-(CH)x PM GRANT and JP BATRA IBM Research Lab--We have made the first calculation of the crystal potential charge density and band structure of 3D trans-(CH)ll Our compushytationaltechnique was the self-consistent pseudopoteotial method With this method we have been able to partition the total energy into one-electron exchange and Madelung contributions and sepashyrate out interchain interaction terms From our results weobtain estimates of the soliton coupling constant and interchain soliton isolation We also determine the interchain transfer integrals and the electronic anisotropy of ideally crystaUine trans-(CH)bull

321

Bulletin of the American

Physical ociety

Program of the 1983 March Meeting in Los Angeles CA 21-25 March 1983

Volume 28 Number 3 March 1983 Published by The American Physical Society through the American Institute of Physics

e ~kL

tcts

= and

~x and ~emically

mditions ill be changes1 struc-The

ion and lvorably ise the 1 (Oi)x I

erences Lals 19 of hystereshy

1 curves I This

The nt of the i cbes lsteresis

er i c phase bauer ~ ttice ~ _ At _~ 2+ and igh dopant gnetically 10 not ) aggreshyy higher ssoc1ashydopant

1s ition uced lhase

liNKEL

ItL MF studied dopant roscopy _ 0 K and pectrum m s)

I r eported 3i te (o pendent u ant

U tshy

1 aut j into nq tempshy_nd icates 1 disshy

persed ions in sites with low frequency vibrational modes

bull Supported by the National Science Foundation 1 A Pron I Kul s zewicz D Sillaud and J Przyluski JCS Chem Corron 554 783 (1981)

1100 DE II The Ele c tronic Pw erties of CH(FeCl) 061 1 Y 1] PARK J C WOO K R YOO W K HAN bull middot R dloI Seoul National U Seoul Korea T KOBAYASHI and H SHIRAKAWA U of Tsukuba Ibaraki Japan--The tempershya t ure dependence of dc conductivity thermopower and electron paramagnetic resonance (EPR) results on ICH(FeC1 4 ) 0611x are reported The dc conductivity and thermopower measuremencs indi cate metallic charge transshyport along the polyacetylene chain interrupted by the interfihril contact resistances and also dragged by the dopant ions below 50 K The initial measurements of EPR show Dysonian lineshape with very broad linewidth (6HZ 600G at room temperature) The temperature dependence of EPR absorption intensity implies that there exist locali shyzed ma gnetic moments with antiferromagnetic interaction T~e observed g value (gz203) suggests the dopant anion is in a middot form of (FeC1 )-4

Supported by KOSEF(Korea) and MESC Grant-in-Aid ~o 56470083 (Japan)

11 12 DE 12 Electrical Impedanc e Measurements of Polyacetylene Electrodes in Electrochemical Cells S R KURTZ W H SNYRL and D S GINLEY Sandia National Laboratories ALbuq ue rque NM 87185-- We repo rt the results of small signal impedance measurement s for electrochemically doped polyacetylene electrodes This experiment is performed concurrently with coulometry measurements that monitor

the concentration of the dopant species At high dopant concenrrations the open circuit cell voltage versus charge curve displays hysteresis Simultaneously hysteresis is observed in the charge transfer portion of he elec trode impedance This observation suggests 0ther processes in addition to diffusion determine the reversibility of ~lectrochemical doping of polyshyacetylene

This work performed at Sandia National Laboratories a U S Dept of Energy facility under COntract number DE-AC04-76DP00789

1124 DE 13 Frequency Dependence of the Conductivity and Dielectric Constant of CH(lrC16)y and CH(I)y J I GITTLEMAN and S BOZOWSKI RCA Labs and E K SICHEL GTE Labs -- We have measured the ac properties of polyshyacetylene doped with R2IrC166H20 and 12 from 105 to 107 Hz at room temperature We find in both caees that the conductivity is only weakly dependent on frequency in agreement with previous work 12 However we find that the dielectric constant of CH(IrC16)y is anomalous ly large ~104 We suggest that the large dielectric conshystant can be modeled by an effective medium theory assuming that the CH(IrC16)y is a mi xture of conducting a nd insulating regions TEM evide nc e in support of ~e

model will be presented The results for CH(lrC16) will be contrasted with CH(I)y where TEM evidence s~ows a uniform distribution of dopant in the polyacecylene and the dielectric constant is significantly lower

1 PM Grant and M Krounbi Sol Stat Comm lsect 291 2 ( 1980)

A J Epstein HW Gibson PM Chaikin WG Clark aud G Gruner Chemica Scripta 12135 (1981)

1136 DE 14 Isomerization Kinetics in (CH) EA Imhoff and DS Fltchen CornelIO Ithaca ~ Y The kinetics of isomerization of polyacetylene films have been invesshy

tigated using sequences of Raman spectra excited at different laser wavelengths These selectively enhanced spectra reveal distinctly different time development for different trans features The most complete studies were made at 102 and 130u C with excitation at 4579 middot and 6709 nm The blue spectra are less affected by complicating chang~s in the optical constants of the sample during isomerization Disappearance of the cis features proceeds with at least t~ thirmally-activated rate constants the slower is -10 s- exp(-132eVkT) The appearance of the sharp trans peaks (at 1066 and 1454 em-I) is governed by th~e slow rate Other ~omponents of the broad trans bands accompanying these peaks grow with a range or-rates including some much faster than this slow rate The spectra recorded with red excitation show interesting but more complicated behavior These results are compared with those of other techniques and with models of non-uniform isomerization

Work supported in part by the NSF

11 48 DE 15 Bond Length Determination in Polyacetylene T C CLARKE R D KENDRICK and C S YANNONI IB~ San Jose Using nutation NNR spectroscopy we have been able to determine directly the carbon-carbon bond lengths in polyacetylene For trans-polyacetylen~ we find double and 3ingle bond lengths of 1 36 and 144 A respectively t~e

double bond in cis-polyacetylene is found to be 138 A These experiments also provide new insights into the mechanisms of polymerization and cis-trans isomerization in polyncetylene Thus we find that the two carbons of a given acetylene monomer unit end up doubly bonded to one another in the resulting cis-polymer However on isomerization the bonding sequencei s scrambled to give an es sentially equal probability that these two c arbons will be separated by a single or a double bond Interest ngly at 77 deg K we do not observe a rapid interchange of the gtingle and double bonds in trans-polyace tylene in the manner predicted for c hains containing a soliton defect suggesting that the majority of the carbons in the trans isomer are on conjugated segments which do not contain s uch mobile species

1200 DE 16 Tetrahedral ~-IiJlka in Polcetylene C T WHITE and M L ELERT Nallal Research Tabnratory and PAmrolt BRANI ExxQn Chemical ~-We propo~ that tetrahedral cross-links are formed during the cis to trans oonversion of polyacetylene Results of cluster calculations at the semi-empirical Hartree-Fock level including limited oonfiguration interaction demonstrate the stability of such defects The many-body part of the calculation shows that ooncomitant

with the cross-link formation a neutral soliton-like defect is generated on each chain participating in the cross-link lttese defects can be subsequently quenched by If-bond formation or additional cross-link formation OJr (esults are oonsistent with the observed burst of spins accompanying cis to middottrans oonversion as well as the increased embrittlement of the sample with isomshyerization

1212 DE 17 Self-Consistent Crystal Potential and Band Structure ~

3D trans-(CH)x PM GRANT and JP BATRA IBM Research Lab--We have made the first calculation of the crystal potential charge density and band structure of 3D trans-(CH)ll Our compushytationaltechnique was the self-consistent pseudopoteotial method With this method we have been able to partition the total energy into one-electron exchange and Madelung contributions and sepashyrate out interchain interaction terms From our results weobtain estimates of the soliton coupling constant and interchain soliton isolation We also determine the interchain transfer integrals and the electronic anisotropy of ideally crystaUine trans-(CH)bull

321

e ~kL

tcts

= and

~x and ~emically

mditions ill be changes1 struc-The

ion and lvorably ise the 1 (Oi)x I

erences Lals 19 of hystereshy

1 curves I This

The nt of the i cbes lsteresis

er i c phase bauer ~ ttice ~ _ At _~ 2+ and igh dopant gnetically 10 not ) aggreshyy higher ssoc1ashydopant

1s ition uced lhase

liNKEL

ItL MF studied dopant roscopy _ 0 K and pectrum m s)

I r eported 3i te (o pendent u ant

U tshy

1 aut j into nq tempshy_nd icates 1 disshy

persed ions in sites with low frequency vibrational modes

bull Supported by the National Science Foundation 1 A Pron I Kul s zewicz D Sillaud and J Przyluski JCS Chem Corron 554 783 (1981)

1100 DE II The Ele c tronic Pw erties of CH(FeCl) 061 1 Y 1] PARK J C WOO K R YOO W K HAN bull middot R dloI Seoul National U Seoul Korea T KOBAYASHI and H SHIRAKAWA U of Tsukuba Ibaraki Japan--The tempershya t ure dependence of dc conductivity thermopower and electron paramagnetic resonance (EPR) results on ICH(FeC1 4 ) 0611x are reported The dc conductivity and thermopower measuremencs indi cate metallic charge transshyport along the polyacetylene chain interrupted by the interfihril contact resistances and also dragged by the dopant ions below 50 K The initial measurements of EPR show Dysonian lineshape with very broad linewidth (6HZ 600G at room temperature) The temperature dependence of EPR absorption intensity implies that there exist locali shyzed ma gnetic moments with antiferromagnetic interaction T~e observed g value (gz203) suggests the dopant anion is in a middot form of (FeC1 )-4

Supported by KOSEF(Korea) and MESC Grant-in-Aid ~o 56470083 (Japan)

11 12 DE 12 Electrical Impedanc e Measurements of Polyacetylene Electrodes in Electrochemical Cells S R KURTZ W H SNYRL and D S GINLEY Sandia National Laboratories ALbuq ue rque NM 87185-- We repo rt the results of small signal impedance measurement s for electrochemically doped polyacetylene electrodes This experiment is performed concurrently with coulometry measurements that monitor

the concentration of the dopant species At high dopant concenrrations the open circuit cell voltage versus charge curve displays hysteresis Simultaneously hysteresis is observed in the charge transfer portion of he elec trode impedance This observation suggests 0ther processes in addition to diffusion determine the reversibility of ~lectrochemical doping of polyshyacetylene

This work performed at Sandia National Laboratories a U S Dept of Energy facility under COntract number DE-AC04-76DP00789

1124 DE 13 Frequency Dependence of the Conductivity and Dielectric Constant of CH(lrC16)y and CH(I)y J I GITTLEMAN and S BOZOWSKI RCA Labs and E K SICHEL GTE Labs -- We have measured the ac properties of polyshyacetylene doped with R2IrC166H20 and 12 from 105 to 107 Hz at room temperature We find in both caees that the conductivity is only weakly dependent on frequency in agreement with previous work 12 However we find that the dielectric constant of CH(IrC16)y is anomalous ly large ~104 We suggest that the large dielectric conshystant can be modeled by an effective medium theory assuming that the CH(IrC16)y is a mi xture of conducting a nd insulating regions TEM evide nc e in support of ~e

model will be presented The results for CH(lrC16) will be contrasted with CH(I)y where TEM evidence s~ows a uniform distribution of dopant in the polyacecylene and the dielectric constant is significantly lower

1 PM Grant and M Krounbi Sol Stat Comm lsect 291 2 ( 1980)

A J Epstein HW Gibson PM Chaikin WG Clark aud G Gruner Chemica Scripta 12135 (1981)

1136 DE 14 Isomerization Kinetics in (CH) EA Imhoff and DS Fltchen CornelIO Ithaca ~ Y The kinetics of isomerization of polyacetylene films have been invesshy

tigated using sequences of Raman spectra excited at different laser wavelengths These selectively enhanced spectra reveal distinctly different time development for different trans features The most complete studies were made at 102 and 130u C with excitation at 4579 middot and 6709 nm The blue spectra are less affected by complicating chang~s in the optical constants of the sample during isomerization Disappearance of the cis features proceeds with at least t~ thirmally-activated rate constants the slower is -10 s- exp(-132eVkT) The appearance of the sharp trans peaks (at 1066 and 1454 em-I) is governed by th~e slow rate Other ~omponents of the broad trans bands accompanying these peaks grow with a range or-rates including some much faster than this slow rate The spectra recorded with red excitation show interesting but more complicated behavior These results are compared with those of other techniques and with models of non-uniform isomerization

Work supported in part by the NSF

11 48 DE 15 Bond Length Determination in Polyacetylene T C CLARKE R D KENDRICK and C S YANNONI IB~ San Jose Using nutation NNR spectroscopy we have been able to determine directly the carbon-carbon bond lengths in polyacetylene For trans-polyacetylen~ we find double and 3ingle bond lengths of 1 36 and 144 A respectively t~e

double bond in cis-polyacetylene is found to be 138 A These experiments also provide new insights into the mechanisms of polymerization and cis-trans isomerization in polyncetylene Thus we find that the two carbons of a given acetylene monomer unit end up doubly bonded to one another in the resulting cis-polymer However on isomerization the bonding sequencei s scrambled to give an es sentially equal probability that these two c arbons will be separated by a single or a double bond Interest ngly at 77 deg K we do not observe a rapid interchange of the gtingle and double bonds in trans-polyace tylene in the manner predicted for c hains containing a soliton defect suggesting that the majority of the carbons in the trans isomer are on conjugated segments which do not contain s uch mobile species

1200 DE 16 Tetrahedral ~-IiJlka in Polcetylene C T WHITE and M L ELERT Nallal Research Tabnratory and PAmrolt BRANI ExxQn Chemical ~-We propo~ that tetrahedral cross-links are formed during the cis to trans oonversion of polyacetylene Results of cluster calculations at the semi-empirical Hartree-Fock level including limited oonfiguration interaction demonstrate the stability of such defects The many-body part of the calculation shows that ooncomitant

with the cross-link formation a neutral soliton-like defect is generated on each chain participating in the cross-link lttese defects can be subsequently quenched by If-bond formation or additional cross-link formation OJr (esults are oonsistent with the observed burst of spins accompanying cis to middottrans oonversion as well as the increased embrittlement of the sample with isomshyerization

1212 DE 17 Self-Consistent Crystal Potential and Band Structure ~

3D trans-(CH)x PM GRANT and JP BATRA IBM Research Lab--We have made the first calculation of the crystal potential charge density and band structure of 3D trans-(CH)ll Our compushytationaltechnique was the self-consistent pseudopoteotial method With this method we have been able to partition the total energy into one-electron exchange and Madelung contributions and sepashyrate out interchain interaction terms From our results weobtain estimates of the soliton coupling constant and interchain soliton isolation We also determine the interchain transfer integrals and the electronic anisotropy of ideally crystaUine trans-(CH)bull

321

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bull CACcJLATE O~TCIL PROPE~TE3

~ (c) l r - ~ -I w1 b (E J ~ )

bull ~ATTCk lgtYtJAk l C S