title: Structural, electronic, and chemical properties of multiply iodized aluminum clusters.
abstract: The electronic structure, stability, and reactivity of iodized aluminum clusters, which have been investigated via reactivity studies, are examined by first-principles gradient corrected density functional calculations. The observed behavior of Al13I(x)- and Al14I(x)- clusters is shown to indicate that for x < or = 8, they consist of compact Al13- and Al14++ cores, respectively, demonstrating that they behave as halogen- or alkaline earth-like superatoms. For x > 8, the Al cores assume a cagelike structure associated with the charging of the cores. The observed mass spectra of the reacted clusters reveal that Al13I(x)- species are more stable for even x while Al14I(x)- exhibit enhanced stability for odd x(x > or = 3). It is shown that these observations are linked to the formation and filling of "active sites," demonstrating a novel chemistry of superatoms.
authors: Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284, USA.
authors: N O
authors: NO
authors: Jones
authors: J
authors: J
authors: Ulises Reveles
authors: S N
authors: SN
authors: Khanna
authors: D E
authors: DE
authors: Bergeron
authors: P J
authors: PJ
authors: Roach
authors: A W
authors: AW
authors: Castleman