Computational Chemistry & Theoratical Molecular Physics
External Funding

Computational Chemistry & Theoretical Molecular Physics
Nanoscale patterning on a Si(111) surface

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.

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]

TPCI Staff
Researchers: I. D. Petsalakis, G. Theodorakopoulos

University of Toronto: J. C. Polanyi


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)







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