Atomic structures and geometries, electronic structure, and temperature-dependent photoelectron spectra of AlN 2 (N5192102) clusters are studied both theoretically via ab initio local-density-functional simulations, and experimentally with high-resolution measurements. The use of a theoretically well-defined energy shift in conjunction with a generalized Koopmans’ theorem enables direct compari...

Direct D atom desorption, as well as associative desorption of D(2) molecules are observed in thermal desorption from D atoms chemisorbed on a C(0001) surface by combining laser induced T-jumps with resonance enhanced multiphoton ionization detection. Bleaching curves suggest that different classes of chemisorbed D atom clusters are present on the initial surface. The energy resolved atomic des...

In this contribution, we report on a study of the growth of fullerens and carbon nanotubes from small clusters. A key factor in molecular dynamics modeling is the choice of interatomic potential. Ab initio molecular dynamics requires extensive computer resources, so that is outside the scope of most complex systems. We have developed simpler molecular dynamics model of charges at bonds which ta...