caa a22 4500 445865415 CHVBK 20180317145456.0 cr unu---uuuuu 170323e20111001xx s 000 0 eng 10.1140/epjd/e2011-20018-3 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20018-3 Geometries and electronic properties of NbnV(0, ±1) (n=1−6) clusters studied by density-functional theory [Elektronische Daten] [X. Jin, J. Du, G. Jiang, X. Luo, X. Wang] Using density functional theory (DFT) with valence basis set LANL2TZ to study the relative stabilities and electronic properties of the most stable structures of Nb n V(0, ±1) (n=1−6) clusters. The ground state structures of Nb n V (0, ±1) keep the similar geometric structure as the host Nb n clusters. The doping of vanadium atom enhances the chemical activities of Nb n clusters. The Nb3V and Nb6V are more stable than other clusters. The average binding energy of charged systems (Nb n V+ and Nb n V− clusters) are generally larger than neutral Nb n V clusters natural population analysis shows that there are charge transfers from niobium to vanadium atoms in the small Nb1−4V, however, for larger clusters (Nb5V and Nb6V), the charge transfers are from vanadium to niobium atoms. The vertical and adiabatic ionization potentials (VIP and AIP) are estimated and the vertical one is more close to experimental results. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Jin X. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut Du J. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut Jiang G. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut Luo X. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut Wang X. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut The European Physical Journal D Springer-Verlag 64/2-3(2011-10-01), 323-329 1434-6060 64:2-3<323 2011 64 10053 https://doi.org/10.1140/epjd/e2011-20018-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20018-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jin X. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut NATIONALLICENCE 700 1- Du J. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut NATIONALLICENCE 700 1- Jiang G. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut NATIONALLICENCE 700 1- Luo X. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut NATIONALLICENCE 700 1- Wang X. Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 64/2-3(2011-10-01), 323-329 1434-6060 64:2-3<323 2011 64 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer