Dissociation Patterns of Small FemOn+ (m = 1–4, n  6) Cluster Cations Formed Upon Chemical Ionization of Fe(CO)5/O2 Mixtures

Schröder, Detlef; Jackson, P.; Schwarz, Helmut

doi:10.1002/(sici)1099-0682(200006)2000:6<1171::aid-ejic1171>3.3.co;2-n

Cited by 41 publications

(34 citation statements)

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“…In fact, these clusters are partially extensively studied both experimentally and theoretically, [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] …”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Wang¹,

Chen²,

Wang³

2012

j nanosci nanotechnol

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We systematically investigate the structural and magnetic properties of late transition metal oxide clusters, TMnOm (TM = Fe, Co, Ni; n = 1, 2; m = 1-6) by using ab initio density functional theory approach. FenOm clusters prefer to adopt three dimensional configurations, while ConOm and NinOm clusters are apt to form planar structures. The O atoms are all atomic bonding to Fe atoms in the FenOm clusters, and are partly molecularly adsorbed to Co(Ni) in ConOm(NinOm) clusters, such as Co2O(5-6) (NiO3, and Ni2O(4-6)). The average binding energies per atom of TMnOm show a monotonous increase trend with the increase of O atoms for both n = 1 and 2 for TM = Fe, Co and Ni, and reach the peak at m = 4 for TM2Om and decrease a little bit afterwards. The odd-even magnetic oscillation is major trait with the peaks at odd and bottoms at even sizes for Fe2Om and Ni2Om (m = 2-6), respectively and large magnetic moments are found in Co2O3 and Co2O6.

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“…In fact, these clusters are partially extensively studied both experimentally and theoretically, [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] …”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Wang¹,

Chen²,

Wang³

2012

j nanosci nanotechnol

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“…These studies provide a foundation of thermochemical values for the present study in which the collision-induced dissociation ͑CID͒ of iron oxide cluster cations covering a broader range of oxidation states are examined. Previous studies of the CID of small Fe m O n + ͑m =1-4, n Յ 6͒ clusters 32 at high collision energies characterized the dissociation patterns for these clusters but cannot quantify the energetics involved. Similarly, Castleman and co-workers 33 examined the CID of Fe m O n + ͑m =1,2; n =1-10͒ clusters using guided ion beam mass spectrometry but did not quantitatively analyze the threshold information.…”

Section: Introductionmentioning

confidence: 99%

Collision-induced dissociation studies of FemOn+ : Bond energies in small iron oxide cluster cations, FemOn+ (m=1–3, n=1–6)

Li¹,

Liu²,

Armentrout³

2009

The Journal of Chemical Physics

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A variety of iron oxide cluster cations is synthesized in a laser vaporization ion source. The kinetic energy dependence of the collision-induced dissociation (CID) of mass selected Fe(m)O(n) (+) (m=1-3, n=1-6) clusters with Xe is studied in this work using a guided ion beam tandem mass spectrometer. Examination of the general dissociation behavior over a broad collision energy range (0-15 eV) shows that iron oxide clusters can dissociate via evaporation of neutral Fe and O atoms as well as fission by loss of neutral O(2), FeO, FeO(2), Fe(2)O(2), and Fe(2)O(3) fragments. Such fission pathways, which are not observed in the CID studies of pure Fe cluster cations and most other pure transition metal cluster cations, result from the strong iron oxygen bonds. In general, the predominant dissociation pathways are found to correlate with the oxidation state of the iron in the cluster. Thresholds for loss of neutral Fe, O, O(2), FeO, FeO(2), Fe(2)O(2), and Fe(2)O(3) from various iron oxide cluster cations are quantitatively determined. These values are used to determine bond energies and heats of formation for both neutral and cationic iron oxide clusters in this size range.

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“…Many previous experimental and theoretical works have been done on this issue. In experiments, iron oxide clusters were studied by means of infrared ͑IR͒ spectroscopy, [6][7][8] laser induced fluorescence spectroscopy, 9,10 photoelectron spectroscopy, [11][12][13][14] Mössbauer spectroscopy, 7 and various mass spectrometry based methods, [15][16][17][18][19][20][21] including collisional activation, charge reversal, neutralization reionization, IR multiphoton dissociation, multiphoton, single photon ionizations, etc. Reactions of iron oxide clusters with small molecules such as H 2 , N 2 , CO, CO 2 , and hydrocarbons were studied to understand the adsorption, reaction, and catalytic properties.…”

Section: Introductionmentioning

confidence: 99%

Density functional study on cage and noncage (Fe2O3)n clusters

Ding

Wang

et al. 2009

The Journal of Chemical Physics

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Both cage and noncage structures of (Fe(2)O(3))(n) (n = 2-6 and 10) clusters are studied using density functional theory. All the cage structures are stable without imaginary vibrational frequency but the global minima are the noncage clusters for most cases. Our results show that oxidation of Fe(4)O(n) (n<6) clusters by O(2) at room temperature is exothermic, while oxidation of n > or = 6 clusters is endothermic. This is in qualitative agreement with an experimental observation that only Fe(4)O(n) (+) (n > or = 6) clusters are produced in a laser vaporization source under saturated O(2) growth conditions. Since (Fe(2)O(3))(n) clusters have high stability and different structural and bonding properties from those of the bulk Fe(2)O(3), they may serve as good models for predicting or interpreting novel properties of Fe(2)O(3) nanomaterials.

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Dissociation Patterns of Small FemOn+ (m = 1–4, n  6) Cluster Cations Formed Upon Chemical Ionization of Fe(CO)5/O2 Mixtures

Cited by 41 publications

References 0 publications

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Collision-induced dissociation studies of FemOn+ : Bond energies in small iron oxide cluster cations, FemOn+ (m=1–3, n=1–6)

Density functional study on cage and noncage (Fe2O3)n clusters

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Dissociation Patterns of Small FemOn+ (m = 1–4, n  6) Cluster Cations Formed Upon Chemical Ionization of Fe(CO)5/O2 Mixtures

Cited by 41 publications

References 0 publications

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TMnOm Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TMnOm Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Collision-induced dissociation studies of FemOn+ : Bond energies in small iron oxide cluster cations, FemOn+ (m=1–3, n=1–6)

Density functional study on cage and noncage (Fe2O3)n clusters

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Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)