Aluminum hydride cluster cations: A mass spectrometric and computational study

â¿¢Aluminum hydride cluster cations were generated in a unique pulsed arc discharge source.â¿¢Formation propensities of AlnHm+ revealed through relative ion intensities in mass spectra.â¿¢Their geometric structures were determined through DFT calculations.â¿¢The bonding in AlnHm+ clusters was explained.

A combined study using mass spectrometry and density functional theory (DFT) was conducted to investigate aluminum hydride cluster cations, AlnHm+ (1 ⿤ n ⿤ 5, 0 ⿤ m ⿤ 12). The mass spectra revealed about 20 previously-unknown aluminum hydride cluster cations. Among these species, several showed high mass spectral intensities, suggesting that they had unusual stabilities. Density functional theory calculations were conducted to investigate the geometric structures of these clusters. Many of these clusters can be viewed as being composed of smaller, stable units, such as Al+, AlH3, Al2+/0, H+ and H2.

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