Experimental and theoretical investigation on binary anionic clusters of Al_mBi

Abstract

Al(m)Bi(n)(-) (m = 1-12; n = 1-4) binary cluster anions are generated by laser ablation of a sample composed of Al and Bi, and studied by reflectron time-of-flight mass spectrometry (RTOF-MS) in the gas phase. Some clusters with magic numbers are present in the mass spectrum. The structures of Al(m)Bi(n)(-) (m + n <or=7) clusters are investigated with the density functional theory (DFT) method and the most likely structures are obtained. The calculations of the binding energy (BE), energy gain (Delta) and HOMO-LUMO gaps confirm that the Al(2)Bi(3)(-) cluster has a very stable structure, which agrees well with the experimental results. It is further established that Al(2)Bi(3)(-) can be considered as a gas-phase Zintl analogue that follows Wade's rules and is the analogue of Ga(2)Bi(3)(-) and Sn(5)(2-) Zintl ions.

Photoelectron Spectroscopy of BiAu– and BiBO–: Further Evidence of the Analogy between Au and Boronyl

“…[14][15][16][17][18][19][20] There have been theoretical investigations about the electronic and structural properties of neutral and anionic Bi clusters, 21-26 as well as binary Bi clusters. [27][28][29][30][31][32] The structures of cationic bismuth clusters have been probed experimentally by ion mobility and trapped ion electron diffraction. 33 In the current article, we report a PES study of two Bi-containing molecular species, a diatomic BiAu − and a BiBO − complex, to examine the bonding properties of Bi with Au and boronyl.…”

Triple Bonds between Bismuth and Group 13 Elements: Theoretical Designs and Characterization

“…Nevertheless, to the authors' best knowledge, neither experimental nor theoretical studies have been performed on acetylene-like compounds that feature an E 13 ≡Bi (E = B, Al, Ga, In, and Tl) triple bond. It is surprising how little is known about the stability and molecular properties of E 13 ≡Bi, considering the importance of bismuth compounds [24] that contain group 13 elements in inorganic chemistry [25][26][27][28][29][30][31][32][33][34][35] and material chemistry [36][37][38][39][40][41][42][43][44][45].…”

Photoelectron spectroscopy and density functional theory study of Bi2Aln− (n=1–4) clusters

“…For the Bi atoms, the LANL2DZ basis set [23] was used, in which the relativistic effective core potentials (RECPs) were incorporated. It has been shown that RECPs are common and efficient ways to reduce the complex calculations for molecules containing heavy atoms such as Bi [9,10,[24][25][26]. The geometry optimizations were conducted without any symmetry constraint.…”

“…In the last decades, the clusters consisting of III-V elements were investigated intensively by experiments [4][5][6][7][8][9][10] and theoretical calculations [11][12][13][14][15][16][17]. Neumark and co-workers [4][5][6] studied the size selected Al/P, Ga/P, In/P, and Ga/As cluster anions by photoelectron spectroscopy (PES).…”