RT info:eu-repo/semantics/article
T1 Barrier for the reaction 
X
+
20
+
X
+
20
→
X
2
+
40
 in alkali-metal clusters related to electron density at the bond midpoint of the supermolecule (
X
+
20
)
2
A1 López Rodríguez, José Manuel
A1 Alonso Martín, Julio Alfonso
A1 March, Norman Henry
A1 Garcias, Francesca
A1 Barranco, Manuel
K1 Electrones
AB Using the extended Thomas-Fermi version of density-functional theory (DFT), calculations arepresented for the barrier for the reaction Na_(20)^+ + Na_(20)^+ -> Na_(40)^(2+) The deviation from the simpleCoulomb barrier is shown to be proportional to the electron density at the bond midpoint of the supermolecule(Na_(20)^+)_2. An extension of conventional quantum-chemical studies of homonuclear diatomicmolecular ions is then effected to apply to the supermolecular ions of the alkali metals. This then allowsthe Na results to be utilized to make semiquantitative predictions of position and height of the maximumof the fusion barrier for other alkali clusters. These predictions are confirmed by means of similar DFTcalculations for the K clusters.
PB The American Physical Society
YR 1994
FD 1994
LK http://uvadoc.uva.es/handle/10324/2509
UL http://uvadoc.uva.es/handle/10324/2509
LA eng
NO Physical review B, v. 49, n. 8 (1994), p. 5565-5569
NO Producción Científica
DS UVaDOC
RD 16-ago-2024