Structural, electronic, and magnetic properties of a series of aluminum clusters doped with various transition metals

Wang, Mei; Huang, Xiaowei; Du, Zongliang; Li, Yuncai

doi:10.1016/j.cplett.2009.09.027

Cited by 66 publications

(70 citation statements)

References 30 publications

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“…The calculated Al-Al bond distance in relaxed structure is 2.59 Å . This is almost 0.1 Å less than the value reported (Wang et al 2000) and agreed well with the experimental value 2.56 Å (Rosen1970). The Calculated GaGa interatomic distance is found to be 2.62 Å , which is 0.06 Å less than the value reported (Balasubramanian 1990).…”

Section: Doping Of Al and Ga Atoms Inside C 60 (Group Iii Elements)supporting

confidence: 69%

Optimized interaction parameters for metal-doped endohedral fullerene

2017

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Interaction between various atoms doped inside C 60 can be modeled using interaction potentials and, thus, cohesive energy and other physical constants may be calculated. In case of metal-doped fullerene total energy may be written in terms of three different types of interactions, namely carbon-carbon interaction, metal-metal interaction and carbon-metal interaction. Brenner potential, Gupta potential, and Lennard-Jones potentials have been used to model these interactions respectively. Generally, parameters used in these model potentials are not readily available and need to be fine-tuned for different dopants. In this paper, we have deduced/optimized these interaction parameters for Cu, Ag, Al and Ga doped C 60 comparing with our Density Functional Theory (DFT) results and hence predicting the stability of various metal-doped fullerenes. Total energy calculations reveal that a maximum of nine copper atoms can be doped inside the fullerene cage and form stable complex without distorting the cage significantly. As we add more number of Cu atoms in the fullerene molecule, cage structure breaks down. In the same way, we have done calculations for Ag, Al and Ga atoms doped inside the fullerene molecule and found that the maximum of eight, nine, nine atoms can form stable complexes.

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Section: Doping Of Al and Ga Atoms Inside C 60 (Group Iii Elements)supporting

confidence: 69%

Optimized interaction parameters for metal-doped endohedral fullerene

2017

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“…Both Albased compounds of transition-metals (TM) [3] and nickel-based superalloys [4][5][6] are among the most promising candidates for high-performance structural materials. In the nanoscale regime, the nickel-aluminum bimetallic nanocluster has martensitic transformation as temperature alternation, which aroused many studies [7][8][9][10]. Their chemical and physical properties may vary with the composition, atomic ordering and the cluster size.…”

Section: Introductionmentioning

confidence: 99%

“…Ni average magnetic moment decreases when alloyed with Al atoms than that in pure Ni clusters. Wang et al [8] calculated the magnetic properties of MAl n (M = Cr, Mn, Fe, Co, Ni; n =1 - 7,12) clusters using density-functional theory based on generalized gradient approximation. They found that the MAl n clusters have similar geometries as that of Al n+1 clusters.…”

Section: Introductionmentioning

confidence: 99%

“…The most stable structures for NiAl 5 cluster neutral, anion and cation have the same geometric configurations with C s symmetry, which are obtained from the pentahedral structure of NiAl 4 by putting a surface Al atom. The lowest energy structures of NiAl 6 and NiAl 8 clusters cannot be obtained from Al 7 and Al 9 clusters by substituting one aluminum atom with nickel atom. Both of them have C s symmetry.…”

mentioning

confidence: 99%

“…Wang et al [8] investigated the properties of MAl n (M = Cr, Mn, Fe, Co, Ni; n = 1 -7, 12) clusters. They found that the MAl n clusters have similar structures to Al n+1 clusters.…”

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confidence: 99%

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First-Principles Study on Stability and Magnetism of MAl<sub>n</sub> (M = Ni, Cu) (n = 1 - 9) Clusters

Li¹,

Ren²,

Zhang³

et al. 2012

WJCMP

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We have investigated the structures, stabilities and magnetism of NiAl n and CuAl n (n = 1 -9) clusters systematically by using first-principles density functional theory. Our calculated results indicate that most of the ground state structures for the Al clusters doped with one nickel or copper atom are different from those of the corresponding pure Al clusters. NiAl n and CuAl n (n = 1 -9) cluster ions have similar geometrical configurations to the corresponding neutral clusters, except for positive NiAl 9 ion. The magnetic moments of NiAl n (n = odd number) and CuAl n (n = even number) cluster anions, neutrals and cations are 0, 1 μ B , and 2 μ B , respectively. The magnetic moments of NiAl 4 and NiAl 6 cluster anions, neutrals and cations are associated with 1 μ B , 2 μ B , and 3 μ B , respectively. NiAl 2 , NiAl 8 and CuAl n (n = odd number) clusters do not have any net magnetic moment. But, NiAl 2 and NiAl 8 cluster ions have the net magnetic moment of 1 μ B .

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Reactions involving some gas molecules through sequestration on Al₁₂Be cluster: An electron density based study

Chakraborty

Chattaraj

2017

J Comput Chem

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The viability of sequestering gas molecules (CO, NO, CO , NO , N O, O , O , H O, NH , H , CH OH, CH F, C H F, C H , C H , HCN, and SO ) on the Al Be cluster is investigated by carrying out density functional theory based computations. Thermochemical as well as energetic considerations suggest that Al Be cluster adsorbs the chosen gas molecules in a favorable fashion. The gas molecules attain an activated state on getting adsorbed on the metal cluster as vindicated by Atoms-in-Molecule analysis. The possibility of CO oxidation, dissociative addition of CH F and C H F, NH bond decomposition in NH , dissociation of NO, and hydrogenation of C H reactions on Al Be cluster has been investigated. Results indicate that all the reactions take place in a thermodynamically favorable way at 298.15 K and one atmospheric pressure. The first five reactions aforementioned are kinetically favorable also and therefore are amenable to ambient temperature and pressure conditions. © 2017 Wiley Periodicals, Inc.

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Structural, electronic, and magnetic properties of a series of aluminum clusters doped with various transition metals

Cited by 66 publications

References 30 publications

Optimized interaction parameters for metal-doped endohedral fullerene

Optimized interaction parameters for metal-doped endohedral fullerene

First-Principles Study on Stability and Magnetism of MAl<sub>n</sub> (M = Ni, Cu) (n = 1 - 9) Clusters

Reactions involving some gas molecules through sequestration on Al₁₂Be cluster: An electron density based study

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Structural, electronic, and magnetic properties of a series of aluminum clusters doped with various transition metals

Cited by 66 publications

References 30 publications

Optimized interaction parameters for metal-doped endohedral fullerene

Optimized interaction parameters for metal-doped endohedral fullerene

First-Principles Study on Stability and Magnetism of MAl&lt;sub&gt;n&lt;/sub&gt; (M = Ni, Cu) (n = 1 - 9) Clusters

Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study

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First-Principles Study on Stability and Magnetism of MAl<sub>n</sub> (M = Ni, Cu) (n = 1 - 9) Clusters

Reactions involving some gas molecules through sequestration on Al₁₂Be cluster: An electron density based study