title: Starlike aluminum-carbon aromatic species.
abstract: Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)(n)(q) aromatic hydrocarbons with aluminum atoms in bridging positions? Although D(4h) C(4)Al(4)(2-) and D(2) C(6)Al(6) are not good prospects for experimental realization, a very extensive computational survey of fifty C(5)Al(5)(-) isomers identified the starlike D(5h) global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C(5)Al(5)(-) star preferentially.
authors.affiliation: College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Sciences, Beijing, 100049, PR China.
authors.forename: Yan-Bo
authors.initials: YB
authors.lastname: Wu
authors.forename: Jin-Liang
authors.initials: JL
authors.lastname: Jiang
authors.forename: Hai-Gang
authors.initials: HG
authors.lastname: Lu
authors.forename: Zhi-Xiang
authors.initials: ZX
authors.lastname: Wang
authors.forename: Nancy
authors.initials: N
authors.lastname: Perez-Peralta
authors.forename: Rafael
authors.initials: R
authors.lastname: Islas
authors.forename: Maryel
authors.initials: M
authors.lastname: Contreras
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: Judy I-Chia
authors.initials: JI
authors.lastname: Wu
authors.forename: Paul von Ragué
authors.initials: Pv
authors.lastname: Schleyer