Structure and ionization potentials of clusters containing heavy elements

Igel‐Mann, G.; Stoll, Hermann; Preuß, H.

doi:10.1080/00268979300102291

Cited by 27 publications

(20 citation statements)

References 62 publications

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“…24,25 The energy difference ⌬E between the hexagonal ring ͑D 6h ͒ and the ground-state trigonal prism ͑D 3h ͒ is 1.18 eV from present calculation, while ⌬E = 0.99 eV in Ref. 24 and ⌬E = 1.98 eV in Ref. 25.…”

Section: B Asmentioning

confidence: 58%

“…For all the sizes studied, the energies of supercluster structures are substantially lower than that of fullerene cages. The energy difference ⌬E between supercluster and fullerene cages become larger as cluster size increases, that is, ⌬E = 0.08 eV/atom for As 20 , ⌬E = 0.12 eV/atom for As 24 , and ⌬E = 0.18 eV/atom for As 28 . The average atomization energies for the As 20 , As 24 , and As 28 cages ͑2.748, 2.716, 2.691 eV/atom, respectively͒ are still slightly higher than that of As 4 ͑2.685 eV/atom͒.…”

Section: J As N "N =202428… Clusters: Supercluster Vs Fullerenementioning

confidence: 99%

“…19 Most theoretical studies also considered small As n clusters ͑n ഛ 6͒. [20][21][22][23][24][25][26][27] In a Hartree Fock Moller-Plesset 2nd ͑HF͒/ ͑MP2͒ treatment, a cagelike structure with D 3d symmetry was considered for As 12 and a dodecahedral conformation with I h symmetry was explored for As 20 . 27 Low-energy configurations were obtained for As n , n ഛ 11, using simulated annealing and the local density approximation ͑LDA͒ within the density-functional theory ͑DFT͒.…”

Section: Introductionmentioning

confidence: 99%

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Density-functional study of small and medium-sizedAsnclusters up ton=28

Zhao¹,

Zhou²,

Chen³

et al. 2006

Phys. Rev. B

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Results of an all-electron density functional theory study of structural and electronic properties of As n clusters in the size range n ഛ 28 are presented and discussed. The atomization energies for most even-sized As n ͑n ജ 8͒ clusters with closed-shell electronic configurations are higher than that of As 4 , indicating their relative stability upon dissociation into As 4 fragments. Similar to P n clusters, supercluster structures based on As 4 , As 6 , As 8 units and As 2 bridge were found to be dominant for the larger As n with n ജ 14. The size-dependent physical properties of clusters such as atomization energies, ionization potentials, and molecular orbital gaps have been discussed.

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Section: B Asmentioning

confidence: 58%

Section: J As N "N =202428… Clusters: Supercluster Vs Fullerenementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Density-functional study of small and medium-sizedAsnclusters up ton=28

Zhao¹,

Zhou²,

Chen³

et al. 2006

Phys. Rev. B

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“…In 1991, Meier, Peyerimhoff, and Grein9 theoretically investigated the structures, stabilities, and ionization potentials of As, As 2 , and As 4 , at the multireference CISD level of theory. In 1993, Igel–Mann, Stoll, and Preuss10 studied the structures and ionization potentials of As n ( n = 1–6) using the self‐consistent field (SCF) and configuration interaction (CI) methods with energy‐adjusted pseudopotentials. Later, Ballone and Jones11 studied the structures of isomers of arsenic clusters up to n = 11 using local and nonlocal density functionals.…”

Section: Introductionmentioning

confidence: 99%

The arsenic clusters As_n (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities

Zhao

et al. 2004

J Comput Chem

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The molecular structures, electron affinities, and dissociation energies of the As(n)/As(-) (n) (n = 1-5) species have been examined using six density functional theory (DFT) methods. The basis set used in this work is of double-zeta plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. These methods have been carefully calibrated (Chem Rev 2002, 102, 231) for the prediction of electron affinities. The geometries are fully optimized with each DFT method independently. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The first dissociation energies D(e)(As(n-1)-As) for the neutral As(n) species, as well as those D(e)(As(-) (n-1)-As) and D(e) (As(n-1)-As(-)) for the anionic As(-) (n) species, have also been reported. The most reliable adiabatic electron affinities, obtained at the DZP++ BLYP level of theory, are 0.90 (As), 0.74 (As(2)), 1.30 (As(3)), 0.49 (As(4)), and 3.03 eV (As(5)), respectively. These EA(ad) values for As, As(2), and As(4) are in good agreement with experiment (average absolute error 0.09 eV), but that for As(3) is a bit smaller than the experimental value (1.45 +/- 0.03 eV). The first dissociation energies for the neutral arsenic clusters predicted by the B3LYP method are 3.93 eV (As(2)), 2.04 eV (As(3)), 3.88 eV (As(4)), and 1.49 eV (As(5)). Compared with the available experimental dissociation energies for the neutral clusters, the theoretical predictions are excellent. Two dissociation limits are possible for the arsenic cluster anions. The atomic arsenic results are 3.91 eV (As(-) (2) --> As(-) + As), 2.46 eV (As(-) (3) --> As(-) (2) + As), 3.14 eV (As(-) (4) --> As(-) (3) + As), and 4.01 eV (As(-) (5) --> As(-) (4) + As). For dissociation to neutral arsenic clusters, the predicted dissociation energies are 2.43 eV (As(-) (3) --> As(2) + As(-)), 3.53 eV (As(-) (4) --> As(3) + As(-)), and 3.67 eV (As(-) (5) --> As(4) + As(-)). For the vibrational frequencies of the As(n) series, the BP86 and B3LYP methods produce good results compared with the limited experiments, so the other predictions with these methods should be reliable.

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“…A careful study of correlation and basis set effects was done, and accurate electron affinities were calculated. The HF-CI work by Preuss and co-workers [125] on AS3_ 6 and the MP4 calculations of Janoschek [126] on P6.8 are also noteworthy.…”

Section: Main Group Clustersmentioning

confidence: 97%

Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

Binning

Ishikawa

1995

Struct Chem

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Recent experimental and theoretical cluster studies are reviewed. Areas of current and developing interest in theoretical and computational chemistry are identified. Some promising methods applied to metal clusters, main group clusters, molecular clusters, spectroscopy, and models of cluster-molecule reactions are indicated. Results of calculations on small hydrogenated lithium clusters and hydrated sodium clusters are discussed in some detail.

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Structure and ionization potentials of clusters containing heavy elements

Cited by 27 publications

References 62 publications

Density-functional study of small and medium-sizedAsnclusters up ton=28

Density-functional study of small and medium-sizedAsnclusters up ton=28

The arsenic clusters As_n (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities

Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

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Structure and ionization potentials of clusters containing heavy elements

Cited by 27 publications

References 62 publications

Density-functional study of small and medium-sizedAsnclusters up ton=28

Density-functional study of small and medium-sizedAsnclusters up ton=28

The arsenic clusters Asn (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities

Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

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The arsenic clusters As_n (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities