Structural relaxation and stability of a Bi18-cluster as obtained from association of [Bi₆O₄(OH)₄](NO₃)₆ precursor clusters in DMSO solution is investigated from a combination of quantum chemical calculations and µs-scale molecular dynamics simulations using empirical interaction potentials. The Bi18-cluster undergoes a OH⋅⋅OH proton transfer reaction, followed by considerable structural relaxation. While the aggregation of the Bi18-cluster is induced by the dissociation of a single nitrate ion leading to [Bi₆O₄(OH)₄](NO₃)₅⁺ as an activated precursor species that can bind two more Bi6-clusters, we find the [Bi₁₈O₁₃(OH)₁₀](NO₃)_18-x^+x species (explored for x=1-6) rather inert against either nitrate dissociation, collision with Bi6-precursors or combinations thereof.

中文翻译：

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从氧化铋/氢氧化物前驱体簇到稳定的氧化物：质子转移反应和结构重组控制[Bi ₁₈ O ₁₃（OH）₁₀ ]-硝酸根簇的稳定性

通过结合量子化学计算和µs尺度分子动力学模拟研究了由[Bi ₆ O ₄（OH）₄ ]（NO ₃）₆前体簇在DMSO溶液中缔合而获得的Bi18簇的结构弛豫和稳定性。利用经验相互作用的潜力。Bi18团簇经历了OH··OH质子转移反应，随后发生了明显的结构弛豫。Bi18团簇的聚集是由单个硝酸根离子的解离引起的，从而导致[Bi ₆ O ₄（OH）₄ ]（NO ₃）₅ ⁺作为可以结合两个以上Bi6-团簇的活化前体物质，我们发现[Bi ₁₈ O ₁₃（OH）₁₀ ]（NO ₃）_18-x ^{+ x}物质（x = 1-6进行了探索）相对于其中一个均呈惰性硝酸盐解离，与Bi6-前体的碰撞或它们的组合。