Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator： BPYPA

Time-dependent hybrid density functional theory in combination with polarized continuum model is applied to study the solvent effects on the geometrical and electronic structures as well as one- and two-photon absorption processes, of a newly synthesized asymmetrical charge-transfer organic molecule bis-（4-bromo-phenyl）-[4-（2-pyridin-4-yl-vinyl）phenyl]-amine （BPYPA）. There exist two charge-transfer states for the compound in visible region. The two-photon absorption cross section calculated by a three-state model and solvatochromic shift of the charge-transfer states are found to be solvent-dependent, where a nonmonotonic behaviour with respect to the polarity of the solvents is observed. The numerical results show that the organic molecule exhibits a rather large two-photon absorption cross section as compared with the compound 4-trans-[p-（N, N-Di-n-butylamino）-p-stilbenyl vinyl] pyridine （DBASVP） reported previously, and is predicted to be a good two-photon polymerization initiator. The hydrogen-bond effect is analysed. The computational results are in good agreement with the measurements.     

Evidence of Ultrafast Energy Exchange-Induced Soft＇ Mode of Phonons and Lattice Instability： a Nanotime Effect

With a series of supportive experimental phenomena as induced by ion beam bombardment, energetic beaminduced athermal activation process in Si is demonstrated. This is correlated with phenomena induced by ultrafast energy exchange in condensed matter in general. A critical modelling is presented on the above process and a universal concept: the ultrafast energy exchange-induced soft mode of phonons and the lattice instability in condensed matter are proposed.     

Carbide Identification in Different Regions of a Thin Metal Film Covering on an HPHT As-Grown Diamond Single Crystal from Ni-Mn-C System

Diamond single crystals were synthesized in the presence of NI-Mn catalyst under high temperature and high pressure(HPHT).A thin metal film covering on as-grown diamond formed during diamond growth was examined using transmission electron microscopy.It was shown that phase compositions of the region near the as-grown diamond are different form those of other regions in the film.     

Molecular Dynamical Simulations on a-C：H Film Growth from C and H Atomic Flux： Effect of Incident Energy

Molecular dynamical simulation is carried out to investigate the effects of the incident energy on a-C：H film growth from C and tt atomic flux. Our simulations show that the film growth at low incident energy （1 eV） is dominated by the adsorption of H and C atoms. At moderate incident energy （10 and 20eV）, the abstraction reaction of incident H atoms with H atoms adsorbed at the surface becomes important. At high incident energy （30 and 40eV）, the a-C：H film growth is a two-step process： one is the adsorption and the shallow implantation of C atoms, and the other is the deep implantation of H atoms.