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Full-Text Articles in Physics
First-Principles Study Of Hydrogen Adsorption In Metal-Doped Cof-10, Miao Miao Wu, Qian Wang, Qiang Sun, Puru Jena, Yoshiyuki Kawazoe
First-Principles Study Of Hydrogen Adsorption In Metal-Doped Cof-10, Miao Miao Wu, Qian Wang, Qiang Sun, Puru Jena, Yoshiyuki Kawazoe
Physics Publications
Covalent organic frameworks (COFs), due to their low-density, high-porosity, and high-stability, have promising applications in gas storage. In this study we have explored the potential of COFs doped with Li and Ca metal atoms for storing hydrogen under ambient thermodynamic conditions. Using density functional theory we have performed detailed calculations of the sites Li and Ca atoms occupy in COF-10 and their interaction with hydrogen molecules. The binding energy of Li atom on COF-10 substrate is found to be about 1.0 eV and each Li atom can adsorb up to three H2 molecules. However, at high concentration, Li atoms cluster …
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 …
Superhalogen Properties Of Cufn Clusters, Q. Wang, Q. Sun, P. Jena
Superhalogen Properties Of Cufn Clusters, Q. Wang, Q. Sun, P. Jena
Physics Publications
A first-principles calculation based on gradient corrected density functional theory reveals unusual properties of a Cu atom interacting with F. Up to six F atoms are bound to a single Cu atom with electron affinities steadily rising as successive F atoms are attached, reaching a peak value of 7.2 eV in CuF5. The large energy gaps between the highest occupied and lowest unoccupied molecular orbitals, both in neutral and anionic form, provide further evidence of their stability. These unusual properties brought about by involvement of inner shell 3d-electrons not only allow CuFn to belong to the class of superhalogens but …
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 …
Electronic Structure And Chemical Bonding Of 3d-Metal Dimers Scx, X=Sc-Zn, G. L. Gutsev, P. Jena, B. K. Rao, S. N. Khanna
Electronic Structure And Chemical Bonding Of 3d-Metal Dimers Scx, X=Sc-Zn, G. L. Gutsev, P. Jena, B. K. Rao, S. N. Khanna
Physics Publications
The electronic and geometrical structures of the ground and excited states of the homonuclear Sc2, mixed ScTi, ScV, ScCr, ScMn, ScFe, ScCo, ScNi, ScCu, and ScZn 3d-metal dimers and their anions have been calculated using the density functional theory with generalized gradient approximation for the exchange-correlation potential. The ground states of the neutral dimers are found to be 5Σ−u (Sc2), 6Σ+ (ScTi), 7Σ+ (ScV), 4Σ+ (ScCr), 3Σ+ (ScMn), 2Δ(ScFe), 1Σ+ (ScCo), 2Σ+ (ScNi), 3Δ(ScCu), and 4Σ+ (ScZn). A natural bond analysis reveals an antiferrimagnetic spin coupling in the ground states of ScCr, ScMn, and ScFe. This is due to the …
Electronic Structure Of Chromium Oxides, Cron- And Cron (N=1-5) From Photoelectron Spectroscopy And Density Functional Theory Calculations, G. L. Gutsev, P. Jena, Hua-Jin Zhai, Lai-Sheng Wang
Electronic Structure Of Chromium Oxides, Cron- And Cron (N=1-5) From Photoelectron Spectroscopy And Density Functional Theory Calculations, G. L. Gutsev, P. Jena, Hua-Jin Zhai, Lai-Sheng Wang
Physics Publications
The electronic structure of CrO−n and CrOn (n=1–5) was investigated using anion photoelectron spectroscopy and density functional theory. Photoelectron spectra of CrO−n were obtained at several photon energies and yielded electron affinities, vibrational and electronic structure information about the neutral CrOn species. Density functional theory calculations were carried out for both the neutrals and anions and were used to interpret the experimental spectra. Several low-lying electronic states of CrO were observed and assigned from photodetachment of the CrO− ground state(6∑+) and an excited state (4∏), which is only 0.1 eV higher. The main spectral features of CrO−2 were interpreted based …
Magnetic Coupling In Neutral And Charged Cr-2, Mn-2, And Crmn Dimers, N. Desmarais, F. A. Reuse, S. N. Khanna
Magnetic Coupling In Neutral And Charged Cr-2, Mn-2, And Crmn Dimers, N. Desmarais, F. A. Reuse, S. N. Khanna
Physics Publications
Theoreticalab initio studies of neutral, cationic and anionic Cr2, Mn2, and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons. It is shown that while Cr2 and Cr−2 have antiferromagnetically coupled atomic spins, Cr+2 has a ferromagneticground state closely followed by an antiferromagnetic state. On the other hand, all Mn2 dimers are ferromagnetic, irrespective of the charge. The neutral CrMn is ferrimagnetic while the charged CrMn are antiferromagnetic. In all cases, the charged dimers are found to be more stable than the neutral ones. The results are compared with available …