https://doi.org/10.1140/epjd/e2006-00163-6
A theoretical study on the excited states of MC3 (M = Sc, V, and Cr)
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
Corresponding author: a kmdeng@mail.njust.edu.cn
Received:
18
February
2006
Revised:
11
May
2006
Published online:
12
July
2006
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.
PACS: 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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006
