Boron clusters have been found to exhibit a variety of interesting electronic, structural, and bonding properties. Of particular interest are the recent discoveries of the 2D hexagonal B-36(-/0) which led to the concept of borophenes and the 3D fullerene-like B-40(-/0) which marked the onset of borospherene chemistry. Here, we present a joint photoelectron spectroscopic and first-principles study of B-37(-) and B-38(-), which are in the transition size range between the 2D borophene-type clusters and the 3D borospherenes. These two clusters are found to possess highly stable 2D global-minimum structures consisting of a double-hexagonal vacancy. Detailed bonding analyses reveal that both B-37(-) and B-38(-) are allboron analogues of coronene (C24H12) with a unique delocalized pi system, featuring dual pi aromaticity. These clusters with double hexagonal vacancies can be viewed as molecular motifs for the x(3)-borophene which is the most stable form of borophenes recently synthesized on an Ag(111) substrate.
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机译：硼集群已经发现展览各种各样的有趣的电子、结构、和成键属性。最近发现的是二维六角形吗B-36(- / 0)导致borophenes的概念和3 d fullerene-like B-40(- / 0)明显发病borospherene化学。联合光电子光谱和采用基于研究B-37(-)和B-38 (-),之间的过渡尺寸范围是2 d borophene-type集群和3 dborospherenes。具有高度稳定的二维全局最小值结构组成的六角双空缺。B-37(-)和B-38 allboron类似物(-)晕苯(C24H12)与一个独特的离域π系统,具有双重π芳香性。集群双六角空缺视为x (3) -borophene分子图案这是最稳定的形式的borophenes吗最近Ag)(111)衬底上合成。
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