Silicon Based Life Forms

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Presentation transcript:

Silicon Based Life Forms Peter Ballo

Cluster technique Lattice constant Bulk modulus Cohesive energy Vacancy formation energy DLTS spectroscopy

Lattice constant a=5.44 Å

Bulk modulus

Cohesive energy Cluster Energy (eV) Si9H15 -954,36 Si102H82 -9644.87 Ecoh=-(Total energy of one free atom – Total energy of cluster/Number of atoms) Element Lattice energy (eV) Silicon -83.84 Hydrogen -13.32

Vacancy formation energy

Summary Method ao(Å) B(GPa) Ec(eV) Ev(eV) cluster 5.44 96.1 -4.66 3.30 ab initio 5.39(a) 100.0(a) -4.51(b) 3.38(c) experiment 5.43(d) 98.8(d) -4.63(d) (a) Pesola, J.von Boehm, T.Mattila, and R.M.Nieminen, Phys.Rev.B 60,11 449 (1998). (b) X.-P. Li, D.M.Ceperley, and R.M.Martin, Phys.Rev.B 44, 10 929 (1991). (c) S.J.Clark and G.J.Ackland, Phys.Rev.B 48, 10 899 (1993). (d) Ch. Kittel, Introduction to Solid State Physics (Wiley, New York, 1996).

Korekčná funkcia v MNDO

Oxygen defect P.Ballo and L.Harmatha, Phys.Rev.B 68, 153201 (2003).

A centrum H centrum

E(2NO)=-5.52eV E(NO)=-2.87eV