First-principles Monte Carlo simulated annealing study of the structures and properties of hydrogenated lithium clusters
Conference
·
OSTI ID:107071
The minimum-energy structures and bonding properties of the hydrogenated lithium clusters, Li{sub 4}H{sub 2} and Li{sub 7}H, have been investigated by means of an ab initio Monte Carlo simulated annealing method. The minimum-energy structures of Li{sub 4}H{sub 2} and Li{sub 7}H are found to resemble those of the triangular planar (D{sub 3h}) isomer of Li{sub 6} and T{sub d} isomer of Li{sub 8} clusters, respectively.
- OSTI ID:
- 107071
- Report Number(s):
- CONF-9402143--
- Country of Publication:
- United States
- Language:
- English
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