Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 26, Pages 7673-7686Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp200992u
Keywords
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Funding
- K.U. Leuven Research Council (GOA, IDO)
- Arenberg Doctoral School
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) [DE-FG02-03ER15481]
- University of Alabama
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The stability, electronic structure, and thermochemical properties of the pure Li-n and boron-doped LinB (n = 1-8) clusters in both neutral and cationic states are studied using electronic structure methods. The global equilibrium structures are established, and their heats of formation are evaluated using the G3B3 and CCSD(T)/CBS methods based on the density functional theory geometries. Theoretical adiabatic ionization energies (IEa) for the Li-n clusters are in good agreement with experiment: Li-2 (G3B3, 5.21 eV; CCSD(T), 5.14 eV; expt, 5.1127 +/- 0.0003 eV), Li-3 (4.16, 4.11, 4.08 +/- 0.10), Li-4 (4.76, 4.68, 4.70 +/- 0.05), Li-5 (4.11, 4.06, 4.02 +/- 0.10), Li-6 (4.46, 4.32, 4.20 +/- 0.10), Li-7 (4.07, 3.99, 3.94 +/- 0.10), and Li-8 (4.49, 4.31, 4.16 +/- 0.10). The Li-4 experimental IEa has been revised on the basis of the Franck-Condon simulations. Species Li5B, Li6B+, Li7B, and Li8B+ exhibit high stability as compared to their neighbors, which can be understodd by considering the magic numbers of the phenomenological shell model (PSM).
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