01363nas a2200241   4500008004100000022001400041245008300055210006900138260000800207300000800215490000800223520055400231653000900785653002900794653002200823653004300845653001700888653002200905100003000927700002900957700002600986856010901012       2021                        eng d  a1432-881X00aThermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study0 aThermal stability of an endohedrally doped aluminum nanoclusters  cSEP  a1320 v1403 aIn this article, thermal stability of doped Al-13 nanoclusters has been systematically investigated within the framework of density functional theory (DFT). To explain thermal stability, simulations have been carried out over a temperature range from 300 to 1100 K using Born-Oppenheimer molecular dynamics (BOMD). The atomic displacements have been quantified by calculating delta(rms,) MSD and epsilon(pro.) The thermal stability of different clusters is explained using underlined electronic properties such as HOMO-LUMO, charges and bond length.10aBOMD10aBond length fluctuations10aEndohedral doping10aMean squared ionic displacements (MSD)10aNanoclusters10aRoot mean squared1 aSingh, Chandrodai, Pratap1 aSamal, Pragnya, Paramita1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/thermal-stability-endohedrally-doped-aluminum-nanoclusters-bomd-study01803nas a2200205   4500008004100000022001400041245011200055210006900167260000900236300001600245490000700261520105300268653002601321653002301347653002201370653002001392100003001412700002601442856012901468       2022                        eng d  a0360-319900aSynergetic storage of ammonia over Al quantum dots embedded graphene sheets: a first principles perspective0 aSynergetic storage of ammonia over Al quantum dots embedded grap  cOCT   a36873-368850 v473 a<p>
	In view of the increasing energy demand and global warming, it is imperative to search for a renewable and environmental friendly fuel in lieu of non-renewable energy resources. Hydrogen stands out to be the best fuel as both, renewable and clean. Concerning the use of hydrogen as a fuel, its production as well as storage are current global challenges being worked on. In this article, a density functional theory based study is performed to identify the potential of supported Al cluster cages for ammonia storage. In this context, initially, stability of pristine and doped aluminum nanoclusters anchored on graphene sheet is evaluated following which thus supported stable nanoclusters are studied for the adsorption of NH3 to identify their storage capacity. For both, complexes and NH3 adsorbed complexes, Density of States (DOS), Charge Density Difference (CDD) and Bader charge analysis is done to understand their electronic properties.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.</p>
10aAluminum nanoclusters10aDefective graphene10aEndohedral doping10aNH 3 adsorption1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/synergetic-storage-ammonia-over-al-quantum-dots-embedded-graphene-sheets-first-principles02182nas a2200229   4500008004100000022001400041245012100055210006900176260000800245300001200253490000700265520138100272653002501653653002101678653000801699653002201707653001501729100002401744700003001768700002601798856012801824       2023                        eng d  a0892-702200aUnderstanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations0 aUnderstanding the thermal stability of a 3d 4d and 5d element do  cFEB  a245-2500 v493 a<p>
	Endohedrally doped atomic clusters have generated considerable interest among computational chemists on account of their tunable chemical properties that mimic a super atom. Such endohedrally doped clusters have also been experimentally realised in the more recent past. The present work explores the practical existence of 3d, 4d and 5d doped aluminium clusters, more specifically doped Al13 cluster, by evaluating systematically their structural stability through the first principle molecular dynamical simulations. Born-Oppenheimer Molecular Dynamics (BOMD) simulations have been carried out on Al12X atomic clusters where X = Ti, V, Fe, Co, Ni, Cu, Zn, Y, Mo, Ru, Rh and W are in endohedral position. The thermal stability of such endohedrally doped clusters is quantified through parameters such as delta(rms), MSD and is an element of(pro). Electronic structure calculations reveal that endohedral doping of only Rh, Cu and Zn is preferred in the Al-13 cluster. Other dopants prefer to remain on the surface positions. However, finite temperature calculations reveal that the Al12Zn cluster undergoes surface modifications from 300K leading to a distorted icosahedral structure. Al12Cu cluster in quartet spin state is the only thermally stable cluster with Cu remaining in the endohedral position and structure retaining icosahedral confirmation till 700K.</p>
10aAl-13 atomic cluster10aBOMD simulations10aDFT10aEndohedral doping10asuper atom1 aSamudre, Nikhil, S.1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/understanding-thermal-stability-3d-4d-and-5d-element-doped-aluminium-nanocluster-through