F. Finocchi et C. Noguera, METAL SEGREGATION AND ELECTRONIC-PROPERTIES OF LITHIUM SUBOXIDE CLUSTERS, Physical review. B, Condensed matter, 57(23), 1998, pp. 14646-14649
The structural and electronic properties of neutral lithium suboxide c
lusters Li4+pO2(0 less than or equal to p less than or equal to 9) are
studied by means of ab initio molecular dynamics simulations. For few
excess Li atoms Li-O bonds are formed which progressively weaken as t
he O coordination number increases. Then Li attachment proceeds around
nonstoichiometric ionic cores and results in metal segregation. The e
volution of the growth mode correlates with a change of the electronic
properties, some of which can be probed experimentally to obtain stru
ctural information. We predict that at small p Li4+pO2 clusters have i
onization potential much lower than pure Li-p. A generalization of our
results to oxidized alkali-metal surfaces and bulk suboxides is propo
sed.