Planar B38- and B37- clusters with a double-hexagonal vacancy: molecular motifs for borophenes
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 B36-/0 which led to the concept of borophenes and the 3D fullerene-like B40-/0 which marked the onset of borosphere...
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Veröffentlicht in: | Nanoscale 2017-04, Vol.9 (13), p.4550-4557 |
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creator | Chen, Qiang Tian, Wen-Juan Feng, Lin-Yan Lu, Hai-Gang Mu, Yue-Wen Zhai, Hua-Jin Li, Si-Dian Wang, Lai-Sheng |
description | 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 B36-/0 which led to the concept of borophenes and the 3D fullerene-like B40-/0 which marked the onset of borospherene chemistry. Here, we present a joint photoelectron spectroscopic and first-principles study of B37- and B38-, 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 B37- and B38- are all-boron analogues of coronene (C24H12) with a unique delocalized π system, featuring dual π aromaticity. These clusters with double hexagonal vacancies can be viewed as molecular motifs for the χ3-borophene which is the most stable form of borophenes recently synthesized on an Ag(111) substrate. |
doi_str_mv | 10.1039/c7nr00641a |
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These clusters with double hexagonal vacancies can be viewed as molecular motifs for the χ3-borophene which is the most stable form of borophenes recently synthesized on an Ag(111) substrate.</description><identifier>ISSN: 2040-3364</identifier><identifier>EISSN: 2040-3372</identifier><identifier>DOI: 10.1039/c7nr00641a</identifier><language>eng</language><subject>Aromaticity ; Boron ; Chemical bonds ; Clusters ; Electronics ; Molecular structure ; Nanostructure ; Vacancies</subject><ispartof>Nanoscale, 2017-04, Vol.9 (13), p.4550-4557</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Chen, Qiang</creatorcontrib><creatorcontrib>Tian, Wen-Juan</creatorcontrib><creatorcontrib>Feng, Lin-Yan</creatorcontrib><creatorcontrib>Lu, Hai-Gang</creatorcontrib><creatorcontrib>Mu, Yue-Wen</creatorcontrib><creatorcontrib>Zhai, Hua-Jin</creatorcontrib><creatorcontrib>Li, Si-Dian</creatorcontrib><creatorcontrib>Wang, Lai-Sheng</creatorcontrib><title>Planar B38- and B37- clusters with a double-hexagonal vacancy: molecular motifs for borophenes</title><title>Nanoscale</title><description>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 B36-/0 which led to the concept of borophenes and the 3D fullerene-like B40-/0 which marked the onset of borospherene chemistry. Here, we present a joint photoelectron spectroscopic and first-principles study of B37- and B38-, 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 B37- and B38- are all-boron analogues of coronene (C24H12) with a unique delocalized π system, featuring dual π aromaticity. 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Of particular interest are the recent discoveries of the 2D hexagonal B36-/0 which led to the concept of borophenes and the 3D fullerene-like B40-/0 which marked the onset of borospherene chemistry. Here, we present a joint photoelectron spectroscopic and first-principles study of B37- and B38-, 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 B37- and B38- are all-boron analogues of coronene (C24H12) with a unique delocalized π system, featuring dual π aromaticity. These clusters with double hexagonal vacancies can be viewed as molecular motifs for the χ3-borophene which is the most stable form of borophenes recently synthesized on an Ag(111) substrate.</abstract><doi>10.1039/c7nr00641a</doi><tpages>8</tpages></addata></record> |
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source | Royal Society Of Chemistry Journals 2008- |
subjects | Aromaticity Boron Chemical bonds Clusters Electronics Molecular structure Nanostructure Vacancies |
title | Planar B38- and B37- clusters with a double-hexagonal vacancy: molecular motifs for borophenes |
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