Ab initio simulation of and

The electronic structure and melting transition of cationic sodium clusters with 59 and 93 atoms (58 and 92 electrons) have been studied using an ab initio molecular dynamics method. Na 59 + and Na 93 + are found to undergo a phase transition which can be identified as melting by traditional indicators. Melting transition was observed to start at 175 K and at 160 K in the case of Na 59 + and Na 93 + , respectively. The simulated melting temperature of Na 93 + is consistent with experiments. Both Na 59 + and Na 93 + stay electronically magic through the melting transition. The agreement of the electron density of states of liquid Na 59 + and Na 93 + with the experimental photoelectron spectra is excellent.