@article { ISI:000255704100017,
	title = {Density functional investigations of electronics structure and dehydrogenation reactions of Al- and Si-substituted magnesium hydride},
	journal = {ChemPhysChem },
	volume = {9},
	number = {6},
	year = {2008},
	month = {APR},
	pages = {928-934},
	publisher = {WILEY-V C H VERLAG GMBH},
	type = {Article},
	address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY},
	abstract = {<p>{The effect on the hydrogen storage attributes of magnesium hydride (MgH2) of the substitution of Mg by varying fractions of Al and Si is investigated by an ab initio plane-wave pseuodopotential method based on density functional theory. Three supercells, namely, 2 x 2 x x 3 x 1 x 1 and 5 x 1 x 1 are used for generating configurations with varying amounts (fractions x=0.0625, 0.1, and 0.167) of impurities. The analyses of band structure and density of states (DOS) show that, when a Mg atom is replaced by Al, the band gap vanishes as the extra electron occupies the conduction band minimum. In the case of Si-substitution, additional states are generated within the band gap of pure MgH2-significontly reducing the gap in the process. The reduced band gaps cause the Mg-H bond to become more susceptible to dissociation. For all the fractions, the calculated reaction energies for the stepwise removal of H-2 molecules from Al- and Si-substituted MgH2 ore much lower than for H-2 removal from pure MgH2. The reduced stability is also reflected in the comparatively smaller heats of formation (Delta H-f) of the substituted MgH2 systems. Si causes greater destabilization of MgH2 than Al for each x. For fractions x = 0.167 of Al</p>},
	keywords = {band structure, Density functional calculations, hydrides, Hydrogen storage, Thermodynamics},
	issn = {1439-4235},
	doi = {10.1002/cphc.200700860},
	author = {Kelkar, Tuhina and Pal, Sourav and Kanhere, Dilip G.}
}
@article {49271,
	title = {Stereodivergent sila-germylenation vs. sila-stannylenation of an internal alkyne},
	journal = {CHEMICAL COMMUNICATIONS},
	volume = {60},
	year = {2024},
	month = {SEP },
	pages = {9837-9840},
	type = {Journal Article},
	keywords = {DIVERSE REACTIVITY, H BOND ACTIVATION, hydrides},
	issn = {1359-7345},
	doi = {10.1039/d4cc02101k},
	author = {Ajithkumar, V. S. and Ghanwat, Pratiksha B. and Saha, Sougata and Pati, Swapan K. and Sen, Sakya S.}
}
