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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stability of Hyperlithiated Borides
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Stability of Hyperlithiated Borides

机译：超锂化硼化物的稳定性

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Structures and energetics of BLi_n(n = 4-8) clusters are predicted using the SCF, MP2, and B3LYP methods with the 6-31G(d) basis set, including energy evaluations at G2MP2. Cohesive energies, defined as the enthalpies of the BLi_n -> B_LBi_n reactions, and Li and Li_2 elimination reaction enthalpies are also estimated at B3LYP. This level of theory predicts the boron cohesive energy to increase up to the LBi_6 cluster after which it levels off. All BLi_n systems are thermodynamically stable with respect to Li and Li_2 dissociations; BLi_4 has the largest reaction enthalpies. The energetics of the hyperlithiated borides obtained with B3LYP/6-31G(d) are in reasonable agreement with those at G2MP2 but less satisfactory than those of the smaller BLi_n(n = 1-3) systems, Computations on BLi_4 with multioncfigurational quasidegenerate perturbation theory indicate that the B3LYP/6-31G(D) energies may be more reliable for the larger BLi_n systems.
机译：使用SCF，MP2和B3LYP方法（6-31G（d）基集）预测BLi_n（n = 4-8）簇的结构和能量，包括在G2MP2处进行能量评估。在B3LYP上也估计了内聚能，定义为BLi_n-> B_LBi_n反应的焓，以及Li和Li_2消除反应的焓。该理论水平预测，硼内聚能将增加到LBi_6团簇，然后稳定下来。所有的BLi_n系统对于Li和Li_2的解离都是热力学稳定的; BLi_4具有最大的反应焓。用B3LYP / 6-31G（d）获得的超锂化硼化物的能量学与G2MP2上的合理，但是不如较小的BLi_n（n = 1-3）系统令人满意。指出对于较大的BLi_n系统，B3LYP / 6-31G（D）能量可能更可靠。

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