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)
Title:
Theoretical Study of Molecular Conductance of Fullerene Bis-adducts
Abstract:
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.