Transition metal carbides have been shown to exhibit good catalytic per-formance that depends on their com-positions and morphologies,and under-standing such catalytic properties requires knowledge of their precise geometry,deter-mination of which is challenging,particu-larly for clusters formed by multiple ele-ments.In this study,we investigate the geometries and electronic structures of bi-nary VnC3-(n=1-6)clusters and their neutrals using photoelectron spectroscopy and theoretical calculations based on density functional theory.The adiabatic detachment energies of VnC3-,or equally,the electron affinities of VnC3,have been determined from the measured photoelectron spectra.Theoretical calculations reveal that the carbon atoms become separate when the number of V atoms increases in the clusters,i.e.,the C-C interac-tions present in small clusters are replaced by V-C and/or V-V interactions in larger ones.We further explore the composition dependent formation of cubic or cube-like structures in 8-atom VnCm(n+m=8)clusters.

Jinyun Yuan;Peng Wang;Xiling Xu;Yonghui Zhang;Linghao He;Hong-Guang Xu;Gao-Lei Hou;Wei-Jun Zheng

School of Material and Chemical Engineering,Zhengzhou University of Light Industry,Zhengzhou 450002,China;Beijing National Laboratory for Molecular Sciences,State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;Physical Science Laboratory,Huairou National Comprehensive Science Center,Beijing 101400,China;MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter,School of Physics,Xi'an Jiaotong University,Xi'an 710049,China

化学物理学报（英文版）

[1]Jinyun Yuan;Peng Wang;Xiling Xu;Yonghui Zhang;Linghao He;Hong-Guang Xu;Gao-Lei Hou;Wei-Jun Zheng-.Photoelectron Spectroscopy and Density Functional Theory Calculations of Binary VnC30/-(n=1-6)Clusters)[J].化学物理学报（英文版）,2022(06):907-915

VnC30,VnC3,VnCm

Photoelectron,Spectroscopy,Density,Functional,Theory,Calculations,Binary,Clusters,Transition,metal,carbides,have,been,shown,exhibit,good,catalytic,formance,that,depends,their,positions,morphologies,under,standing,such,properties,requires,knowledge,precise,geometry,mination,which,challenging,particu,larly,clusters,formed,by,multiple,ments,In,this,study,we,investigate,geometries,electronic,structures,neutrals,using,photoelectron,spectroscopy,theoretical,calculations,density,functional,theory,adiabatic,detachment,energies,equally,affinities,determined,from,measured,spectra,Theoretical,reveal,carbon,atoms,become,separate,when,number,increases,present,small,are,replaced,interactions,larger,ones,We,further,explore,composition,dependent,formation,cubic,cube,like,n+m

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