1. Silicon Based Life Forms
Peter Ballo

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

7. Lattice constant
a=5.44 Å

8. Bulk modulus

9. 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

10. Vacancy formation energy

11. 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, (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).

13. Korekčná funkcia v MNDO

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

15. A centrum H centrum

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