Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

2019 ◽  
Vol 21 (11) ◽  
pp. 6207-6215 ◽  
Author(s):  
Bin Yang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Umar Farooq ◽  
Wei-Jun Zheng
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Structural Evolution ◽  
Experimental Measurements ◽  
Quantum Chemistry Calculations ◽  
Vertical Detachment Energy ◽  
Anion Photoelectron Spectroscopy

Experimental measurements and theoretical calculations show that CoSi10− has the highest vertical detachment energy among all the CoSin− (n = 3–12) clusters, implying CoSi10− has special stability.

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Dynamical fluxionality, multiplicity of structural forms, and electronic properties of the B3Si11 cluster: anion photoelectron spectroscopy and theoretical calculations

2019 ◽  
Vol 21 (23) ◽  
pp. 12241-12249 ◽  
Author(s):  
Sheng-Jie Lu ◽  
Li-Shun Wu ◽  
Bao-Hua Yin ◽  
Feng Lin ◽  
Ming-Yong Chao
Keyword(s):  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Sandwich Structure ◽  
Theoretical Calculations ◽  
Cluster Anion ◽  
Membered Ring ◽  
Pentagonal Bipyramid ◽  
Anion Photoelectron Spectroscopy

B3Si11− is formed by the fusion of a B3Si7 bicapped tetragonal antiprism to a B3Si4 pentagonal bipyramid by sharing a B3 triangle, while neutral B3Si11 has a B3-endohedral sandwich structure composed of a Si5 five-membered ring and a Si6 six-membered ring.

Structures and electronic properties of B2Si6−/0/+: anion photoelectron spectroscopy and theoretical calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (67) ◽  
pp. 62165-62171 ◽  
Author(s):  
Guo-Jin Cao ◽  
Sheng-Jie Lu ◽  
Hong-Guang Xu ◽  
Xi-Ling Xu ◽  
Wei-Jun Zheng
Keyword(s):  
Electronic Properties ◽  
Silicon Atom ◽  
Chemical Bonding ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Anion Photoelectron Spectroscopy

The lowest-energy structures of B2Si6q(q= −1, 0, +1) clusters are a peculiar structure with a silicon atom hanging over a distorted bowl-like B2Si5framework. It is characterized with σ or π delocalization in chemical bonding.

Anion photoelectron spectroscopy and quantum chemistry calculations of TaSi16ˉ/0 clusters: Global minimum fullerene-like cage structure, bonding and superatom properties

2021 ◽  
Author(s):  
Sheng-Jie Lu
Keyword(s):  
Quantum Chemistry ◽  
Photoelectron Spectroscopy ◽  
Global Minimum ◽  
Search Algorithm ◽  
Cage Structure ◽  
Swarm Optimization ◽  
Global Search Algorithm ◽  
Quantum Chemistry Calculations ◽  
Bonding Properties ◽  
Anion Photoelectron Spectroscopy

Anion photoelectron spectroscopy combined with quantum chemistry calculations and particle swarm optimization (CALYPSO) global search algorithm were used to investigate the structural and bonding properties of TaSi16ˉ/0 clusters. The vertical...

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