Model potential density functional study of small cobalt clusters, Con,n?3

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2Liebing1, Martín2, Trepte3 et al. 2015Phys. Rev. B

“…[20] and references therein), and close to the experimental value of E b ≤ 1.4 eV 61,62 . An ionization potential of 7.3 eV is also in good agreement with other experimental (IP ∼ 6.3 eV) 55,62,63 and theoretical (IP = 6.8 eV to 7.5 eV) 15,16,20 reports. On the other hand an electron affinity of only 0.8 eV is very small.…”

“…For the pure element clusters there are various studies available concerning the electronic and structural properties, for example for cobalt 3,4,[13][14][15][16][17][18][19][20] and for molybdenum (see Ref. [21][22][23] and references therein) of theoretical and/or experimental nature.…”

Structure of small silver clusters and static response to an external electric field

“…The structural transition from planar geometry to a three-dimensional structure gives rise to an increase of the value of ∆ sd up to 2.15 eV for Ag 7 . After that, it decreases very rapidly up to 0.07 eV for Ag 14 . For clusters ranging in size from n=15 up to n=23, the influence of 4d level is so important that merges into the 5s state.…”

“…Local-density approximation (LDA) sometimes yields inaccurate bond lengths and total energies due to the insufficiency in describing the strong correlation effects of the localized d electrons and charge density inhomogeneities. In these regards, the GGA should be a choice better than LDA [14]. For this reason, at the beginning of this work and to satisfy ourselves that the numerical procedure is reliable, we initiate a search of the functional that better fitted the calculated bond length of the silver dimer to the experimental one.…”

Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons

“…104 Our calculated bond length for the ground state of the Co dimer is 1.96Å for both the S12g and PBE functionals, which is in between the experimental values obtained for the Fe 2 and Ni 2 112,113 and within the range of 1.95−2.41Å for different computational methods. [105][106][107][108][109] The effects of the spin-orbit coupling are also studied for the Co dimer using a full relativistic ZORA approach. The equilibrium bond distance is calculated for 1.96Å, as in the scalar relativistic approach, and the binding energy and IP are calculated to 2.48 and 6.83 eV, respectively, in agreement with the scalar ZORA approach.…”