A theoretical study on the excited states of MC3 (M = Sc, V, and Cr) |
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| Authors: | Y Yuan K Deng Y Liu C Tang G Lu J Yang X Wang |
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| Institution: | (1) Department of Applied Physics and Material Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing, 210094, P.R. China;(2) Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China |
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| Abstract: | The ground state structures of MC3 (M = Sc, V, and Cr) and their
anions have been investigated, employing the first-principles DFT
at the B3LYP level. The calculations predict that the equilibrium
geometries of both neutral MC3 and their anions are cyclic
structures with C2v symmetry. The Mulliken charge and spin
populations of MC3 and their anions have also been calculated,
and it is found the electron charge changes mainly take place on
the M atoms from anions to neutral molecules. The low-lying
excited states for the clusters are calculated with time-dependent
DFT to assign the features of the photoelectron spectra. Our
results agree well with the available experimental and theoretical
data. |
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| Keywords: | 36 40 Mr Spectroscopy and geometrical structure of clusters 73 22 -f Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals 71 15 Mb Density functional theory local density approximation gradient and other corrections |
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