Lower Diamondoids and Their Derivatives as Molecular Building Blocks.

摘要

The theoretical researches of seven lower diamondoids and derivatives as Molecular Building Blocks have been performed by using quantum computation methods (HF, Post HF and DFT) to study their electronic structures, ab initio NEGF method to investigate their electron transportation properties, and MD simulations to examine their self-assembly characteristics. Electronics structure studies confirmed the Negative Electron Affinity (NEA) of lower diamondoids, optimized the geometrical structures of those molecules and provided the necessary prediction of their quantum conductances and atomic charges for the MD simulations. Quantum conductance and I-V characteristics researches revealed the probabilities of the five derivatives as the molecular electronics devices. The self-assembly studies showed that diamondoids could form various structures under controllable conditions of temperatures and densities. All those studies justified that diamondoids are excellent candidates as MBBs in nanotechnology due to their superior mechanical, electronic and chemical properties.