@article {47897,
	title = {Exploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method},
	journal = {New Journal of Chemistry},
	volume = {46},
	year = {2022},
	month = {MAR },
	pages = {6244-6254},
	type = {Article},
	abstract = {<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>
},
	issn = {1144-0546},
	doi = {10.1039/d2nj00227b},
	author = {Anis, Insha and Dar, Mohd Saleem and Rather, Ghulam Mohammad and Dar, Manzoor Ahmad}
}
@article {48110,
	title = {Probing the site-specific reactivity and catalytic activity of Ag-n (n=15-20) silver clusters},
	journal = {ACS Omega},
	volume = {7},
	year = {2022},
	month = {JUN },
	pages = {19687-19693},
	type = {Article},
	abstract = {<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>
},
	issn = {2470-1343},
	doi = {10.1021/acsomega.2c01437},
	author = {Anis, Insha and Dar, Mohd Saleem and Bhat, Gulzar Ahmad and Rather, Ghulam Mohammad and Dar, Manzoor Ahmad}
}
