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Hydrogen Storage And The 18-Electron Rule, Boggavarapu Kiran, Anil K. Kandalam, Puru Jena
Hydrogen Storage And The 18-Electron Rule, Boggavarapu Kiran, Anil K. Kandalam, Puru Jena
Physics Publications
We show that the 18-electron rule can be used to design new organometallic systems that can store hydrogen with large gravimetric density. In particular, Ti containing organic molecules such as C4H4, C5H5, and C8H8 can store up to 9wt% hydrogen, which meets the Department of Energy target for the year 2015. More importantly, hydrogen in these materials is stored in molecular form with an average binding energy of about 0.55eV∕H2 molecule, which is ideal for fast kinetics. Using molecular orbitals we have analyzed the maximum number of H2 molecules that can be adsorbed as well as the nature of their …
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 …