Reactions of molecules with surfaces of Si have been of particular interest as a means to the chemical modification of these surfaces, in view of the great importance of Si in the field of microelectronics technology. For example, bromination of Si(111) by 1,2- and by 1,4- dibromobenzene leads to different patterns. http://www.utoronto.ca/jpolanyi/science/science6.pdf
eaction of 1,2-dibromobenzene at Si(111)
Carbon- mediated Br- mediated
Reaction of 1,4-dibromobenzene at Si(111)
Carbon -mediated Br- mediated
At TPCI, we employ AM1 and DFT methods to calculate geometries, energies and reaction paths of physisorbed and chemisorbed organic molecules at Si(111).[references 1- 4]
1. I.D.Petsalakis, J,C.Polanyi and G Theodorakopoulos , Theoretical study of the induced attachment of benzene to Si(111) 7X7. Surface Science 544 162 (2003).
2. K. Rajamma Harikumar, Ioannis D. Petsalakis, John C. Polanyi,and Giannoula Theodorakopoulos, Theoretical study of the halogenation reactions of 1,2- and 1,4-dibromobenzene at Si(111)-7?7, Surface Science 572 162 (2004).
3. I.D.Petsalakis, J,C.Polanyi and G Theodorakopoulos, Theoretical study of benzene, toluene and dibromobenzene at a Si(111)7X7 surface. Israel Journal of Chemistry 45,112 (2005)
4. I.D.Petsalakis and G Theodorakopoulos, Theoretical study of halogen-substituted benzene at a Si(111)7X7 surface. Israel Journal of Chemistry 45, 127 (2005)
