Premium
Comparative DFT study of N 2 and no adsorption on vanadium clusters V n ( n = 2–13)
Author(s) -
Wu Guangfen,
Yang Mingli,
Guo Xingyu,
Wang Jinlan
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23017
Subject(s) - chemistry , magnetic moment , adsorption , density functional theory , magnetism , cluster (spacecraft) , atomic physics , dissociation (chemistry) , molecular orbital , vanadium , crystallography , molecule , computational chemistry , physics , condensed matter physics , inorganic chemistry , organic chemistry , computer science , programming language
Using gradient‐corrected density functional theory, we have comparatively studied the adsorption properties of diatomic molecules N 2 and NO on vanadium clusters up to 13 atoms. Spontaneous dissociation is found for N 2 adsorbing on V n with n = 4–6, 12, and for NO with n = 3–12, respectively, whereas for the rest of the clusters, N 2 (NO) molecularly adsorbs on the cluster for all the possible sites. The incoming N 2 retains the magnetism of V n except for V 2 and V 6 whose moments are quenched from 2 μ B to zero. Consequently, the moments of V n N 2 ( n = 2–13) show even/odd oscillation between 0 and 1 μ B . On the adsorption of NO, the magnetic moments of V n with closed electronic shell are raised to 1 μ B at n = 4, 8, and 10, and 3 μ B at n = 12, whereas for open shell clusters, their magnetic moments increase for n = 5 and 9 and decrease for n = 2, 3, 5–7, 11, and 13 by 1 μ B . These findings are rationalized by combinatory analysis from several aspects, for example, the geometry and stability of bare clusters, charge transfer induced by the adsorption, feature of frontier orbitals, and spin density distribution. © 2012 Wiley Periodicals, Inc.