01887nas a2200181   4500008004100000022001400041245015300055210006900208260000900277300001400286490000700300520117800307100001601485700002201501700002901523700002401552856012901576       2022                        eng d  a1144-054600aExploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method0 aExploring the structure and electronic properties of germanium d  cMAR   a6244-62540 v463 a<p>
	Density functional theory calculations in the framework of B3LYP, TPSS and M06-L were carried out to investigate the effect of single and double germanium atom doping on the geometric structure and electronic properties of boron clusters with 10 to 20 atoms. Global minima of GeBn and Ge2Bn (n = 10-20) were first obtained through Crystal Structure Analysis by the Particle Swarm Optimization method and then subsequently optimized using meta-generalized gradient approximation, hybrid and local functionals. It is found that the lowest energy structures of GeBn and Ge2Bn clusters exhibit planar, quasi-planar, semi-cage, bowl, and double ring topologies. Like BnSi clusters, the results reveal that the germanium atom prefers the peripheral regions of the B-n framework contrary to transition metal doped boron clusters. Furthermore, the calculated electronic properties such as the average binding energy and second order difference in binding energy indicate GeB20 and Ge2B16 to be the most stable clusters. Molecular orbital and adaptive natural density partitioning analyses were carried out to understand the extra stability of GeB20 and Ge2B16 clusters.</p>
1 aAnis, Insha1 aDar, Mohd, Saleem1 aRather, Ghulam, Mohammad1 aDar, Manzoor, Ahmad  uhttp://library.ncl.res.in/content/exploring-structure-and-electronic-properties-germanium-doped-boron-clusters-using-density01907nas a2200193   4500008004100000022001400041245009800055210006900153260000900222300001600231490000600247520122300253100001601476700002201492700002401514700002901538700002401567856012201591       2022                        eng d  a2470-134300aProbing the site-specific reactivity and catalytic activity of Ag-n (n=15-20) silver clusters0 aProbing the sitespecific reactivity and catalytic activity of Ag  cJUN   a19687-196930 v73 a<p>
	Density functional theory calculations within the framework of generalized gradient approximation (GGA), meta-GGA, and local functionals were carried out to investigate the reactivity and catalytic activity of Ag-n (n = 15-20) clusters. Our results reveal that all the Ag-n dusters in this size range, except Ag-20, adsorb O-2 preferably in the bridged mode with enhanced binding energy as compared to the atop mode. The O-2 binding energies range from 0.77 to 0.29 in the bridged mode and from 0.36 to 0.15 eV in the atop mode of O-2 adsorption. The strong binding in the case of the bridged mode of O-2 adsorption is also reflected in the increase in O-O bond distance. Natural bond orbital charge analysis and vibrational frequency calculations reveal that enhanced charge transfer occurs to the O-2 molecule and there is significant red shift in the stretching frequency of O-O bond in the case of the bridged mode of O-2 adsorption on the clusters, thereby confirming the above results. Moreover, the simulated CO oxidation reaction pathways show that the oxidation of the CO molecule is highly facile on Ag-16 and Ag-18 clusters involving small kinetic barriers and higher heats toward CO2 formation.</p>
1 aAnis, Insha1 aDar, Mohd, Saleem1 aBhat, Gulzar, Ahmad1 aRather, Ghulam, Mohammad1 aDar, Manzoor, Ahmad  uhttp://library.ncl.res.in/content/probing-site-specific-reactivity-and-catalytic-activity-ag-n-n15-20-silver-clusters