Kevin Mantey with Rolfe Petschek

Properties Of Molecules That May Be Ultra High Temperature Superconductors

It has been recently discovered that certain molecules based on nickel dithiolenes may contain Cooper pairs so that appropriate assemblies thereof may form high temperature superconductors.  As the excitation energies in these molecules are about 0.1 eV, corresponding to thousands of Kelvin, superconductivity might persist to very high temperatures.  In this project, quantum-chemistry programs, particularly the GAMESS Generalize Atomic and Molecular Electronic Structure System1, will be used to calculate the ground state properties of various nickel dithiolenes. Although 0.1 eV is large on the thermal scale it is very small on the energy scales of electronic excitations.  Therefore, various numerical approximations will be used to verify or disprove these results.  Simple analytic theory will be used to help guide the nature of the numerical calculations and to help understand which molecules can usefully be examined.   Time permitting, the project may also involve examining theories relevant to understanding how such molecules, provided they do contain Cooper pairs, can form bulk superconductors2,3,4.

   “The GAMESS Generalized Atomic and Molecular Electronic Structure System” M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery   J.Comput.Chem.  14, 1347-1363 (1993)

2 “Effect Of Quasi-Particle Tunneling On Quantum-Phase Fluctuations And The Onset Of Superconductivity In Antigranulocytes Films” Chakravarty S, Kivelson S, Zimanyi GT, Halperin BI Physical Review B-Condensed Matter 35 7256-7259 (1987)  

3 “Quantum Critical Phenomena In Charged Superconductors” Fisher MPA, Grinstein G  Physical Review Letters 60 208-211 (1988)

4 “Continuous quantum phase transitions” Sondhi SL, Girvin SM, Carini JP, Shahar D Reviews Of Modern Physics 69 315-333 (1997)