Experimental and theoretical characterization of MSi16(-), MGe16(-), MSn16(-), and MPb16(-) (M = Ti, Zr, and Hf): the role of cage aromaticity

The Journal of Chemical Physics
Shunsuke FuruseAtsushi Nakajima

Abstract

Silicon (Si), germanium (Ge), tin (Sn), and lead (Pb) clusters mixed with a group-4 transition metal atom [M = titanium (Ti), zirconium (Zr), and hafnium (Hf)] were generated by a dual-laser vaporization method, and their properties were analyzed by means of time-of-flight mass spectroscopy and anion photoelectron spectroscopy together with theoretical calculations. In the mass spectra, mixed neutral clusters of MSi(16), MGe(16), and MSn(16) were produced specifically, but the yield of MPb(16) was low. The anion photoelectron spectra revealed that MSi(16), MGe(16), and MSn(16) neutrals have large highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of 1.5-1.9 eV compared to those of MPb(16) (0.8-0.9 eV), implying that MSi(16), MGe(16), and MSn(16) are evidently electronically stable clusters. Cage aromaticity appears to be an important determinant of the electronic stability of these clusters: Calculations of nucleus-independent chemical shifts (NICSs) show that Si(16)(4-), Ge(16)(4-), and Sn(16)(4-) have aromatic characters with negative NICS values, while Pb(16)(4-) has an antiaromatic character with a positive NICS value.

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Citations

Jul 5, 2013·The Journal of Chemical Physics·Xiang-Yu KongWei-Jun Zheng
Jan 21, 2014·The Journal of Chemical Physics·Hong-Guang XuWei-Jun Zheng
Dec 10, 2008·The Journal of Chemical Physics·Kiichirou KoyasuAtsushi Nakajima
Mar 20, 2012·The Journal of Chemical Physics·Hong-Guang XuWeijun Zheng
Feb 18, 2017·The Journal of Physical Chemistry. a·Le Nhan Pham, Minh Tho Nguyen
Oct 9, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xiao-Jiao DengWei-Jun Zheng
Jul 22, 2017·Physical Chemistry Chemical Physics : PCCP·Minoru AkutsuAtsushi Nakajima
Feb 9, 2016·Physical Chemistry Chemical Physics : PCCP·Xiaojun LiAndré Fielicke
Jul 12, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xiaoqing LiangXiao Cheng Zeng
Nov 20, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hironori TsunoyamaAtsushi Nakajima
Apr 2, 2019·Physical Chemistry Chemical Physics : PCCP·J T A Gilmour, N Gaston
Jun 28, 2019·Nanoscale·Martin GleditzschRolf Schäfer
Oct 3, 2018·Journal of Computational Chemistry·Xue WuJijun Zhao
Feb 7, 2020·Physical Chemistry Chemical Physics : PCCP·J T A Gilmour, N Gaston
Mar 16, 2013·Physical Chemistry Chemical Physics : PCCP·K Don Dasitha GunaratneA W Castleman
Nov 28, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Vikas ChauhanPrasenjit Sen
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Aug 24, 2020·The Journal of Chemical Physics·Le Nhan Pham, Salvy P Russo
Nov 7, 2019·Physical Chemistry Chemical Physics : PCCP·Martin GleditzschRolf Schäfer
May 2, 2018·Accounts of Chemical Research·Hironori TsunoyamaAtsushi Nakajima
Feb 9, 2019·The Journal of Physical Chemistry. a·Martin GleditzschRolf Schäfer
Sep 1, 2020·Chemical Reviews·Jijun ZhaoVijay Kumar

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