An accurate determination of the ionization energy of the MgO molecule

Bellert, D.; Burns, Katherine L.; Wampler, Rodric; Breckenridge, W. H.

doi:10.1016/s0009-2614(00)00383-3

Cited by 19 publications

(13 citation statements)

References 21 publications

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“…It indicates that the Ag atom is not easily adsorbed on the magnesia cluster as the size increases. When n = 3, 8, adsorption energies are smaller than that of others, which indicates Ag has small effect on (MgO) n and agrees with less increased of Mg-O bond length for Ag(MgO) 3 and Ag(MgO) 8 cluster.…”

Section: The Relatives and Electronic Propertiessupporting

confidence: 62%

“…For Ag(MgO) 8 cluster, the corresponding Mg-O bond length near Ag atom compared with that of (MgO) 8 is increased from 1.916 to 1.964 Å. As can be seen from Table 2, in Ag(MgO) n clusters, the corresponding bond length of Mg-O compared with that of (MgO) n is increased.…”

Section: Mgomentioning

confidence: 86%

“…As can be seen from Table 2, in Ag(MgO) n clusters, the corresponding bond length of Mg-O compared with that of (MgO) n is increased. The increased value of Mg-O is less in Ag(MgO) 3 and Ag(MgO) 8 cluster than that of other clusters, which indicates the interaction is small between Ag and corresponding magnesia clusters.…”

Section: Mgomentioning

confidence: 87%

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Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO) n clusters

Jing

Luo

2009

Sci. China Ser. G-Phys. Mech. Astron.

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Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO) n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO) 4 and Ag(MgO) 6 are the most stable among studied clusters. Ag (MgO) n clusters, geometries, electronic propertiesBulk MgO could be a very good substrate for growing thin films. Small clusters often present substantial deviations in their physical and chemical properties when compared to the molecule and the bulk phase. So it is instructive to investigate MgO clusters. In recent years, there are many studies in binary metal oxide clusters including mass spectra and collision induced fragmentation (CIF) data, classical simulations, and ab initio calculations on MgO clusters. Although a lot of investigations focus on (MgO) n clusters, there are few investigations on the doped (MgO) n clusters. On the other hand, silver, one of the noble metals, has practical importance because of its role in photography, catalysis, and its potential use in new electronic materials [26][27][28] . In recent years, a series of experimental [29][30][31][32] and theoretical work [33][34][35][36][37] have been done to investigate electronic and thermodynamic properties, and microscopic mechanism for Ag atom deposition on regular and defective surfaces. Theoretically, Inntam et al. [34] studied the adsorption of Ag atoms on regular MgO(001) surface by means of cluster models, an upright mode was found to be the stable structure for Ag tetramers deposited on MgO(001) surface. In another ab initio study, the isolated Ag atom was adsorbed on regular surface and the Ag adsorption was associated mainly with a weak atomic polarization induced by the interaction between Ag atoms and MgO substrate [35,36] . Campbell et al. [29] and Larsen et al. [30] studied the adsorption energies for Ag atom deposited on MgO(001) by calorimetry methods. They found that the Ag-MgO interaction was weak from the measured heat of adsorption. When the Ag atoms are adsorbed on the (MgO) n clusters, such questions as how the adsorbed metal atoms aggregate and how the structural configurations of this system vary with increasing coverage are raised. What effect do the Ag atoms have on the electronic structure of magnesia clusters? It is instructive to investigate small Ag-adsorbed (MgO) n clusters to...

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Section: The Relatives and Electronic Propertiessupporting

confidence: 62%

Section: Mgomentioning

confidence: 86%

See 1 more Smart Citation

Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO) n clusters

Jing

Luo

2009

Sci. China Ser. G-Phys. Mech. Astron.

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“…MgO nanoparticles can effectively improve the flux pinning ability on the Bi-2223 superconducting matrix [11]. MgO molecules and clusters have been studied previously in the gas phase [7,[12][13][14][15][16][17][18]. In small size range, mass spectra exhibited prominent abundances at clusters with the stoichiometry of (MgO) 3n , these species were suggested to have tubular structures [15,16].…”

Section: Introductionmentioning

confidence: 99%

DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters

Chen

Zhang

2008

Journal of Molecular Structure: THEOCHEM

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“…1,9,10 The dispersed fluorescence ͑DF͒ experiments were conducted in the first chamber of the apparatus, with the gate valve to the R2PI ͑resonance two-photon ionization͒ chamber closed. A pulse of a 5% N 2 O/Ar mixture ͑at 60 psi backing pressure͒ was allowed to expand through a nozzle and immediately contact the products of a laser-vaporization plume from a lithium rod which was continuously rotated but not translated.…”

Section: Methodsmentioning

confidence: 99%

Rovibrational energy levels of the LiOLi molecule from dispersed fluorescence and stimulated emission pumping studies

Bellert

Winn

Breckenridge

2002

The Journal of Chemical Physics

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Articles you may be interested inExperimental observation and analysis of the 3ν1(Σg) stretching vibrational state of acetylene using continuouswave infrared stimulated emission J. Chem. Phys. 139, 054201 (2013); 10.1063/1.4816524The rotational spectrum and dynamical structure of LiOH and LiOD: A combined laboratory and ab initio study A spectroscopic determination of the bond length of the LiOLi molecule: Strong ionic bonding Rotational coherence spectroscopy of para-cyclohexylaniline by stimulated Raman-induced fluorescence depletion and stimulated emission pumping Dispersed fluorescence ͑DF͒ and stimulated emission pumping ͑SEP͒ experiments have been carried out on the jet-cooled 7 Li 16 O 7 Li molecule. Rotationally resolved SEP bands to 2 l (lϭ0,2) vibrational angular momentum levels show that LiOLi is a linear molecule. The DF experiments have resulted in the measurement of 54 ( 1 , 2 l ,0) levels of the X 1 ⌺ g ϩ ground state, up to 6000 cm Ϫ1 . The energy levels determined experimentally are amazingly close to those calculated very recently for a high-level ab initio LiOLi(X 1 ⌺ g ϩ ) potential surface. The DF vibrational level energies are analyzed and discussed in terms of a global fit to an 11-term power series. From the SEP experiments, effective rotational constants B 1 , 2 l ,0 for several of these vibrational levels ͓including g ϩ (lϭ0) and␦ g (lϭ2) vibrational angular momentum states for ( 1 , 2 l у2(even), 3 ϭ0) levels͔ have also been determined. The bond distance R 0 is estimated to be 1.611Ϯ0.003 Å from an extrapolation of B 1 ,0,0 values. Finally, the unusual ''Li ϩ O Ϫ2 Li ϩ '' ionic bonding and the low 2 ϭ112 cm Ϫ1 bending frequency for LiOLi(X 1 ⌺ g ϩ ) are briefly discussed.

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An accurate determination of the ionization energy of the MgO molecule

Cited by 19 publications

References 21 publications

Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO) n clusters

Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO) n clusters

DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters

Rovibrational energy levels of the LiOLi molecule from dispersed fluorescence and stimulated emission pumping studies

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