阳离子二聚体在$^4$ He液滴中的微溶剂化：能量优化下A $_2^+$（He）$_N$（A=Li，Na，K）的几何构型
Microsolvation of cationic dimers in $^4$He droplets: geometries of A$_2^+$(He)$_N$ (A=Li,Na,K) from optimized energies
摘要：
采用从头算方法研究了A $_2^+(^2Σ)$（A=Li，Na，K）分子离子在小尺寸可变的$^4$ He团簇中的微溶剂化过程.最小能量结构通过基于遗传算法方法执行能量最小化来获得。详细分析了溶剂吸附原子在二聚阳离子周围的对称性特征，表明在溶剂化过程中，围绕离子两侧的小簇的选择性生长是所有三种掺杂剂的共同特征。
英文摘要：
Ab initio computed interaction forces are employed in order to describe the microsolvation of the A$_2^+(^2Σ)$ (A=Li,Na,K) molecular ion in $^4$He clusters of small variable size. The minimum energy structures are obtained by performing energy minimization based on a genetic algorithm approach. The symmetry features of the collocation of solvent adatoms around the dimeric cation are analyzed in detail, showing that the selective growth of small clusters around the two sides of the ion during the solvation process is a feature common to all three dopants.
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