H. Tanaka et al., Structure and energetics of Li-n(OH)(n-1) (n=2-5) clusters deduced from photoionization efficiency curves, J CHEM PHYS, 114(1), 2001, pp. 152-159
Ionization efficiency curves (IECs) were measured for Li-n(OH)(n-1)(n = 2 -
5) clusters generated by reactions of laser-ablated lithium metal with wat
er vapor, using photoionization time-of-flight mass spectrometry. The measu
red IECs are well-reproduced with a simulation involving Franck-Condon fact
ors, enabling to identify the global-minimum structure of the clusters pred
icted in our theoretical study [Tanaka et al., J. Chem. Phys. 113, 1821 (20
00)]. Hyperlithiated structures (HLS), in which an excess electron is deloc
alized, ate identified for the cluster with n = 2 and 3, while electron-loc
alized or segregated structure (ELS) are for those with n = 3-5. Adiabatic
ionization energies were determined as 4.053+/-0.003 eV for HLS of Li2OH, 3
.687+/-0.003 eV for HLS of Li-3(OH)(2), 4.133+/-0.003 eV for ELS of Li-3(OH
)(2), and 3.418+/-0.009 eV for ELS of Li-4(OH)(3). The ionization energy of
Li-5(OH)(4) was determined as 3.60+/-0.11 eV by a linear extrapolation of
IEC. For Li-3(OH)(2), the energetics of two lowest-energy isomers is discus
sed based on the observed abundance ratio. (C) 2001 American Institute of P
hysics.