Contents: Chin. J. Chem. 9/2007

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 299 KB
• Volume: 25
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.200790226

✦ Synopsis

Dreiding 2.1 force field is short of the force field parameters of Au-C(N). The Au-C(N) total interaction energy can be written as the sum of several individual terms.

The potential energy surface of bond stretching, angle bending and bond torsion were obtained by potential energy scan, and then the potential energy surface was fitted by corresponding function by us. Those of van der Waals and Coulomb came from the Dreiding 2.1 force field. It was found that isocyanide derivatives could form ordered face to edge packing under optimal packing density by molecular dynamics simulation. And it was found that the isocyanide molecules can stand vertically on Au(111) when the SAM was formed.