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Full-Text Articles in Physical Sciences and Mathematics
Negative Ions Of Transition Metal-Halogen Clusters, Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena
Negative Ions Of Transition Metal-Halogen Clusters, Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena
Physics Publications
A systematic density functional theory based study of the structure and spectroscopic properties of neutral and negatively chargedMXn clusters formed by a transition metal atom M (M=Sc,Ti,V) and up to seven halogen atoms X (X=F,Cl,Br) has revealed a number of interesting features: (1) Halogen atoms are bound chemically to Sc, Ti, and V for n≤nmax, where the maximal valence nmax equals to 3, 4, and 5 for Sc, Ti, and V, respectively. For n>nmax, two halogen atoms became dimerized in the neutral species, while dimerization begins at n=5, 6, and 7 for negatively charged clusters containing Sc, Ti, and …
Magnetic Moment And Local Moment Alignment In Anionic And/Or Oxidized Fen Clusters, D. R. Roy, R. Robles, S. N. Khanna
Magnetic Moment And Local Moment Alignment In Anionic And/Or Oxidized Fen Clusters, D. R. Roy, R. Robles, S. N. Khanna
Physics Publications
First principles studies on the ground statestructure, binding energy, spin multiplicity, and the noncollinearity of local spin moments in Fen and Fen− clusters and their oxides, viz., FenO2and FenO2− have been carried out within a density functional formalism. The ground states of Fen and Fen− clusters have collinear spins with a magnetic moment of around 3.0 μB per atom. The O2 molecule is found to be dissociatively absorbed and its most significant effect on spin occurs in Fe2, where Fe2O2 and Fe2O2− show antiferromagnetic and noncollinear spin arrangements, respectively. The calculated adiabatic electron affinity and the vertical transitions from the …
Structures Of Neutral And Anionic Au16 Clusters Revisited, Gang Chen, Qian Wang, Qiang Sun, Yoshiyuki Kawazoe, Puru Jena
Structures Of Neutral And Anionic Au16 Clusters Revisited, Gang Chen, Qian Wang, Qiang Sun, Yoshiyuki Kawazoe, Puru Jena
Physics Publications
Using the density functional theory and generalized gradient approximation for exchange and correlation potential, we have performed an extensive search to obtain the ground stategeometries of both neutral and anionic Au16 cluster by considering over 200 low lying isomers. For the neutral Au16 cluster we found a new Td compact structure to be the lowest energy configuration, which is nearly degenerate in total energy with the previously reported Cs and C2v noncage structures. While the Au16− cluster, in agreement with previous calculations, is found to have a Td hollow cage structure, an isomer with a planar structure is found to …
Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang
Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang
Physics Publications
A single Au atom has been shown to behave like H in its bonding to Si in several mono- and disilicon gold clusters. In the current work, we investigate the Au∕H analogy in trisilicon gold clusters, Si3Au+∕0∕−3. Photoelectron spectroscopy and density functional calculations are combined to examine the geometric and electronic structure of Si3Au−3. We find that there are three isomers competing for the ground state of Si3Au−3 as is the case for Si3H−3. Extensive structural searches show that the potential energy surfaces of the trisilicon gold clusters (Si3Au−3, Si3Au3, and Si3Au+3) are similar to those of the corresponding silicon …
Formation And Properties Of Halogenated Aluminum Clusters, D. E. Bergeron, A. W. Castleman Jr., T. Morisato, S. N. Khanna
Formation And Properties Of Halogenated Aluminum Clusters, D. E. Bergeron, A. W. Castleman Jr., T. Morisato, S. N. Khanna
Physics Publications
The fast-flow tube reaction apparatus was employed to study the halogenation of aluminum clusters. For reactions with HX (X=Cl, Br, and I), acid-etching pathways are evident, and we present findings for several reactions, whereby AlnX− generation is energetically favorable. Tandem reaction experiments allowed us to establish that for AlnCl−, AlnI−, and AlnI−2, species with n=6, 7, and 15 are particularly resistant to attack by oxygen. Further, trends in reactivity suggest that, in general, iodine incorporation leaves the aluminum clusters’ electronic properties largely unperturbed. Ab initio calculations were performed to better interpret reaction mechanisms and elucidate the characteristics of the products. …
H-Substituted Anionic Carbon Clusters Cnh- (N <= 10): Density Functional Studies And Experimental Observations, L. Pan, B. K. Rao, A. K. Gupta, G. P. Das, P. Ayyub
H-Substituted Anionic Carbon Clusters Cnh- (N <= 10): Density Functional Studies And Experimental Observations, L. Pan, B. K. Rao, A. K. Gupta, G. P. Das, P. Ayyub
Physics Publications
We have studied the interaction of hydrogen with small neutral and anionic carbon clusters using density functional calculations. The geometry, stability, and electronic structure of these clusters show an odd–even alternation originating in the bonding nature of the carbon atoms. Our mass spectrometric measurements of the abundance of CnH− (n⩽10) cluster anions produced by gas-feed Cs sputtering from different crystallographic forms of carbon display similar odd–even alternation with the even-n clusters being relatively more abundant. The calculated trend in the adiabatic electron affinities shows a behavior similar to the experimental abundance pattern. We discuss a possible partial suppression of …
Search For “Quadrupole-Bound” Anions. I, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Search For “Quadrupole-Bound” Anions. I, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Physics Publications
In a classical model, some anions exist due to the attraction between an electron and a molecule’s dipole moment. When the dipole moment is sufficiently large (μcrit>2.5 D), an electron can be trapped. Can a sufficiently large quadrupole moment produce the same effect? To help answer this question, we can search for molecules with a large quadrupole moment and use predictive, ab initio, correlated quantum chemistry methods to assess whether an anion forms and, if it does, to discover its nature. For this purpose, coupled-cluster calculations are reported for the structure and properties of KnClm and KnCl−m (n,m=0–2). …
Thermodynamical Stability Of Ch3ono And Ch3ono-: A Coupled-Cluster And Hartree-Fock-Density-Functional-Theory Study, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Thermodynamical Stability Of Ch3ono And Ch3ono-: A Coupled-Cluster And Hartree-Fock-Density-Functional-Theory Study, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Physics Publications
The structure and thermodynamic stability of methylnitrite and its anion are studied by the infinite-order coupled-cluster method with all singles and doubles and noniterative inclusion of triple excitations [CCSD(T)] and Hartree–Fock-density-functional theory (HFDFT). We have optimized the geometries and computed the harmonic vibrational frequencies of major fragments, H2, CH, NH, OH, CN, N2, CO, NO, O2, CH2, NH2, H2O, HCN, HNC, HCO, HNO, O2H, CO2, NO2, CH3, NH3, CNH2, HCO2, HNO2, CH3N, CH3O, CH3NO, CH3ON, CH2NO2, and their anions, when the latter exist. Fragmentation energies obtained at both levels of theory are rather close to each other, except for channels …