Yilei Zhao

Mentor: Carlos Gonzalez

Physical and Chemical Properties Division

Computational Chemistry Group

Building 221, Room 326

Mail Stop 838

Phone: 301-975-2111

Fax: 301-869-4020



Sigma Xi member: none


Submit to Chemistry (and / or Materials)




Theoretical Study of Molecular Conductance of Fullerene Bis-adducts




DFT-based modified quasimolecular approach, implemented by NIST Computational Chemistry Group (Gonzalez et al. J. Phys. Chem. B. 2004, 108, 18414), has been used for predicting molecular conductance of fullerenes in this work.  The model molecule is a bis-adduct of pyridine:



Electric fields along the longest axis of the molecule were set up to simulate bias potentials in experiments, and the conducting fullerene molecules were charged as cation, neutral, and anion. The calculation results show that only the mono-anion of the fullerene derivative exhibits Negative Differential Resistance (NDR) under the bias fields in this theoretical study.  Molecular orbital analysis has been carried out to understand the unexpected NDR behavior. Chemical syntheses of the functional materials predicted are in the process, in collaboration with Dr. L. Echegoyen.