Transition‐Metal Atoms and Dimers

The topic of this work is $3d$ transition metals deposited on a graphite surface. Spin-polarized density-functional calculations are used to obtain the magnetic moments of deposited adatoms and dimers and also their preferred position on the surface. Adatoms in the lower part of the series position themselves above C sites and their magnetic moments are higher than their free atom values, while those in the upper part display smaller moments and prefer a position above the center of a C ring. The atoms in the dimers lie either above neighboring rings or above a line through the centers of C-C bonds at opposite sides of a ring. The moments of most of the dimers are similar to their values as free diatomic molecules. Ni is nonmagnetic on the surface, both as a monomer and as a dimer.

Magnetism of 3d transition-metal adatoms and dimers on graphite

Theoretical ab initio studies of neutral, cationic and anionic Cr2, Mn2, and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons It is shown that while Cr2 and Cr2− have antiferromagnetically coupled atomic spins, Cr2+ has a ferromagnetic ground state closely followed by an antiferromagnetic state On the other hand, all Mn2 dimers are ferromagnetic, irrespective of the charge The neutral CrMn is ferrimagnetic while the charged CrMn are antiferromagnetic In all cases, the charged dimers are found to be more stable than the neutral ones The results are compared with available calculations and experiments and the difficulties associated with theoretical description and the experimental interpretations are discussed

/pdf/magnetic-coupling-in-neutral-and-charged-cr2-mn2-and-crmn-4dar77rq5t.pdf

Magnetic coupling in neutral and charged Cr2, Mn2, and CrMn dimers

Rotationally resolved electronic spectra of the niobium dimer molecule are reported for the first time. The molecules were produced by laser vaporization of a niobium target rod and cooled in a helium supersonic expansion. The molecular beam containing niobium dimer molecules was interrogated in the range 400–900 nm using a pulsed dye laser to excite fluorescence. Numerous Ω=0←Ω=0 and Ω=1←Ω=1 vibronic transitions were discovered in the region 630–720 nm and investigated at 200 MHz resolution using the cw output of a single mode ring dye laser. The principal features were classified into five Ω=0←Ω=0 systems originating from a common lower state of 0+g symmetry, and three Ω=1←Ω=1 systems originating from a common lower state of 1g symmetry. The two lower states were assigned as the Ω=0 and Ω=1 spin–orbit components of the X 3Σ−g ground state, which is derived from the electron configuration 1π4u1σ2g2σ2g1δ2g. The two spin–orbit components are split by several hundred cm−1 due to a strong, second‐order isoco...

Electronic spectroscopy of the niobium dimer molecule : experimental and theoretical results

The kinetic energy dependence of the collision‐induced dissociation (CID) of Crn+ (n=2–21) with xenon is studied by using a guided ion beam mass spectrometer. Examination of the general dissociation behavior over a broad collision energy range shows that chromium cluster ions dissociate primarily by sequential atom loss with a few exceptions, most notably Cr5+. Bond energies of chromium cluster ions D(Crn−1+–Cr) are determined from measurements of the CID thresholds. The cluster size dependence of chromium cluster bond energies shows that odd‐sized clusters are more stable than even clusters for smaller clusters (n≤9) and local maxima at n=13, 14, and 20 for larger clusters. The even–odd alternation in the stability of small chromium clusters suggests that these cluster cations are bound mainly by the 4s electrons. The pattern of stability for the larger clusters, in particular, the observation that the 14‐ and 20‐atom clusters are relatively stable, is consistent with clusters built around a dimer core.

Collision‐induced dissociation of Cr+n (n=2–21) with Xe: Bond energies, dissociation pathways, and structures

LCAO-local-spin-density calculations for V2 and Mn2

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LCAO-local-spin-density calculations for V2 and Mn2