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00925njm 22002777a 4500 dc López Rodríguez, José Manuel author Alonso Martín, Julio Alfonso author March, Norman Henry author Garcias, Francesca author Barranco, Manuel author 1994 Using the extended Thomas-Fermi version of density-functional theory (DFT), calculations are presented for the barrier for the reaction Na_(20)^+ + Na_(20)^+ -> Na_(40)^(2+) The deviation from the simple Coulomb 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 diatomic molecular ions is then effected to apply to the supermolecular ions of the alkali metals. This then allows the Na results to be utilized to make semiquantitative predictions of position and height of the maximum of the fusion barrier for other alkali clusters. These predictions are confirmed by means of similar DFT calculations for the K clusters. Physical review B, v. 49, n. 8 (1994), p. 5565-5569 http://uvadoc.uva.es/handle/10324/2509 10.1103/PhysRevB.49.5565 5565 8 5569 Physical Review B 49 Electrones 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