Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster

YANG Jian-Hui, LI Ping, and GOU Qing-Quan

Communications in Theoretical Physics ›› 2005, Vol. 44 ›› Issue (03) : 525-528.

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Communications in Theoretical Physics ›› 2005, Vol. 44 ›› Issue (03) : 525-528.

Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster

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Abstract

The formation mechanism for the equilateral triangle structure of Li3 cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gou's Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of -22.33860 a.u. at R=5.82a0. The total energy of Li3 when R approaches ∞ has the value of -22.28409 a.u. This is also the total energy of three lithium atoms dissociated from Li3. The difference value of 0.054508 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Li3 is 0.018169 a.u.=0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R=5.82a0 stably with a stronger binding from the symmetrical interaction among the three lithium atoms.

Key words

Li3 cluster / binding energy / equilateral triangle structure

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YANG Jian-Hui, LI Ping, GOU Qing-Quan. Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster[J]. Communications in Theoretical Physics, 2005, 44(03): 525-528
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