Electronic Structure of Pristine and Highly Doped           Conducting Polymers
{'Code': '03070005', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'DMR', 'LongName': 'Division Of Materials Research'}}
{'SignBlockName': 'G. Bruce Taggart', 'PO_EMAI': None, 'PO_PHON': None}
The proposed research is problem oriented: they aim to understand               at microscopic level, and thereby gain more control over, the                   chemical factors which influence the structure and electronic                   structure of highly doped (well-conducting) and pristine                        (semiconducting) conjugated polymers.  Their low-dimensional                    nature causes very large electron-proton interactions and nuclear               rearrangements, which lie at the core of electron-proton                        interactions and nuclear rearrangements, which lie at the core of               their unusual electrical and optical properties.  Since no                      quantum mechanical method exists now which can treat the total                  energy and the band structure of these systems simultaneously, a                pragmatic approach is chosen.  They combine full geometry                       optimizations (at ab initio level or at semi-empirical self-                    consistent-field, SCF, level for the large unit cell systems)                   with subsequent energy band calculations using appropriate non-                 SCF semi-empirical methods.                                                                                                                                     The energy gaps in these systems are due to the nuclear                         rearrangements and pertubations caused by chemical substitutions.               A broad range of polymers will be studied to find good candidates               for very small band gap systems.  The Peierls active distortion                 modes leading to semiconducting gaps in ladder-type polymers have               been subject to controversy.  Calculations will determine which                 of these modes leads to the largest energy gain.  In the highly                 doped conducting polymers the location and orientation of dopants               will be determined by total energy optimizations.  Ab initio                    calculations will determine the dopant-polymer hybridization and                the interchain hopping interaction.  The quantitative aspects of                bond length equalization upon doping, including the asymetry                    between donars and acceptors will be determined in conjunction                  with a new cis-trans isomerization mechanism.  The popular                      qualitative concept of quinoid vs. aromatic forms, which is                     fundamental in the theory of these polymers, will be put on a                   quantitative basis through full geometry optimizations.  A                      systematic search for novel groups of compounds with small energy               gaps and with two or more energetically close nuclear                           configurations will be attempted.
{'FirstName': 'Miklos', 'LastName': 'Kertesz', 'PI_MID_INIT': None, 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Miklos Kertesz', 'EmailAddress': 'kertesz@georgetown.edu', 'NSF_ID': '000268676', 'StartDate': '07/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Georgetown University', 'CityName': 'WASHINGTON', 'ZipCode': '200570001', 'PhoneNumber': '2026250100', 'StreetAddress': 'MAIN CAMPUS', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'District of Columbia', 'StateCode': 'DC', 'CONGRESSDISTRICT': '00', 'CONGRESS_DISTRICT_ORG': 'DC00', 'ORG_UEI_NUM': 'TF2CMKY1HMX9', 'ORG_LGL_BUS_NAME': 'GEORGETOWN UNIVERSITY', 'ORG_PRNT_UEI_NUM': 'ZFHYYLPJW7Q1'}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
{'Code': '176500', 'Text': 'CONDENSED MATTER & MAT THEORY'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8702148.xml'}