TY - JOUR
T1 - Temperature and segregation effects in alkali-metal microclusters from ab initio molecular dynamics simulations
AU - Ballone, P.
AU - Andreoni, W.
AU - Car, Roberto
AU - Parrinello, M.
PY - 1989/1/1
Y1 - 1989/1/1
N2 - We present an ab initio molecular dynamics study of the ground state, finite temperature, dynamical and electronic properties of Na20 and Na10K10 microclusters. For Na20 the lowest-energy structure has several bulklike features. The vibrational spectrum at 200 K is compared to that of the liquid. From our results we derive a rationale for the so far unexplained dependence of the mass spectrum on the nozzle temperature and compositional abundance of the mixed clusters. The implications of our calculations on the validity of the shell model are discussed in detail.
AB - We present an ab initio molecular dynamics study of the ground state, finite temperature, dynamical and electronic properties of Na20 and Na10K10 microclusters. For Na20 the lowest-energy structure has several bulklike features. The vibrational spectrum at 200 K is compared to that of the liquid. From our results we derive a rationale for the so far unexplained dependence of the mass spectrum on the nozzle temperature and compositional abundance of the mixed clusters. The implications of our calculations on the validity of the shell model are discussed in detail.
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U2 - 10.1209/0295-5075/8/1/013
DO - 10.1209/0295-5075/8/1/013
M3 - Article
AN - SCOPUS:41549154008
SN - 0295-5075
VL - 8
SP - 73
EP - 78
JO - Journal de Physique (Paris), Lettres
JF - Journal de Physique (Paris), Lettres
IS - 1
ER -