title: Planar nitrogen-doped aluminum clusters AlxN- (x=3-5).
abstract: The electronic and geometrical structures of three nitrogen-doped aluminum clusters, Al(x)N(-) (x=3-5), are investigated using photoelectron spectroscopy and ab initio calculations. Well-resolved photoelectron spectra have been obtained for the nitrogen-doped aluminum clusters at four photon energies (532, 355, 266, and 193 nm). Global minimum structure searches for Al(x)N(-) (x=3-5) and their corresponding neutrals are performed using several theoretical methods. Vertical electron detachment energies are calculated using three different methods for the lowest energy structures and low-lying isomers are compared with the experimental observations. Planar structures have been established for all the three Al(x)N(-) (x=3-5) anions from the joint experimental and theoretical studies. For Al(5)N(-), a low-lying nonplanar isomer is also found to contribute to the experimental spectra, signifying the onset of two-dimensional to three-dimensional transition in nitrogen-doped aluminum clusters. The chemical bonding in all the planar clusters has been elucidated on the basis of molecular orbital and natural bond analyses.
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT 84322-0300, USA.
authors.forename: Boris B
authors.initials: BB
authors.lastname: Averkiev
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev
authors.forename: Xi
authors.initials: X
authors.lastname: Li
authors.forename: Lai-Sheng
authors.initials: LS
authors.lastname: Wang