Document Type


Original Publication Date


Journal/Book/Conference Title

The Journal of Chemical Physics



DOI of Original Publication



Originally published at

Date of Submission

October 2015


A systematic density functional theory based study of the structure and spectroscopic properties of neutral and negatively chargedMXn clusters formed by a transition metal atom M (M=Sc,Ti,V) and up to seven halogen atoms X (X=F,Cl,Br) has revealed a number of interesting features: (1) Halogen atoms are bound chemically to Sc, Ti, and V for n≤nmax, where the maximal valence nmax equals to 3, 4, and 5 for Sc, Ti, and V, respectively. For n>nmax, two halogen atoms became dimerized in the neutral species, while dimerization begins at n=5, 6, and 7 for negatively charged clusters containing Sc, Ti, and V. (2) Magnetic moments of the transition metal atoms depend strongly on the number of halogen atoms in a cluster and the cluster charge. (3) The number of halogen atoms that can be attached to a metal atom exceeds the maximal formal valence of the metal atom. (4) The electron affinities of the neutral clusters abruptly rise at n=nmax, reaching values as high as 7 eV. The corresponding anions could be used in the synthesis of new salts, once appropriate counterions are identified.


Pradhan, K., Gutsev, G.L., & Purusottam, J. Negative ions of transition metal-halogen clusters. The Journal of Chemical Physics, 133, 144301 (2010). Copyright © 2010 AIP Publishing LLC.

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