DFT Studies of Indium Nanoclusters, Nanotubes and their Interaction with Molecular Hydrogen

A. Hussain, M. W. Baig, N. Mustafa


Density functional theory calculations have been performed on Indium nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their different isomers and interaction with H2. Geometry optimizations starting from initial candidate geometries were performed for each cluster size, so as to determine a few low energy isomers for each size. Clusters with planar configuration and high symmetry are found to be more stable. For n=8, there comes transition from 2D to 3D structures. Energetically favorable isomers of indium nanoclusters for each size were considered to get H2 adsorbed. In general H2 interaction with these clusters is weak but with those comprising of some odd number of atoms i.e. 5, 7 and 9 is considerable. Indium nanotube also indicates H2 adsorption but Eads increases many folds on introduction of defect in the tube. On the basis of DFT investigations, it is suggested that apparently indium nanoclusters and tubes of specific size seem better candidates for materials to store hydrogen.

Full Text:




J.A. Alonso, “Structure and Properties of Atomic Nanoclusters”,

nd Ed., Singapore, World Scientific, 2011.

J.D. Aiken III and R.G. Finke, “A review of modern transition

metal nanoclusters: Their synthesis, characterization, and

applications in catalysis”, J. Mol. Catal. A: Chem., vol. 145, no. 1,

pp. 1-44, 1999.

G. Schmid, M. Bäumle, M. Geerkens, I. Heim, C. Osemann and

T. Sawitowski, “Current and future applications of nanoclusters”,

Chem. Soc. Rev., vol. 28, no. 3, pp. 179-185, 1999.

F. Baletto and R. Ferrando, “Structural properties of nanoclusters:

Energetic, thermodynamic and kinetic effects”, Rev. Mod. Phys.,

vol. 77, no. 1, pp. 371-426, 2005.

J. P. Wilcoxon and B.L. Abrams, “Critical review synthesis,

structure and properties of metal nanoclusters”, Chem. Soc. Rev.,

vol. 35, no. 11, pp. 1162-1194, 2006.

C.R.A. Catlow, S.T. Bromley, S. Hamad, M.M. Fonz, A.A. Sokol

and S.M. Woodley, “Modeling nanoclusters and nucleation”, Phys.

Chem. Chem. Phys., vol. 12, no. 4, pp. 786-811, 2010.

R. Ferrando, A. Fortunelli and R.L. Johnston, “Searching for the

optimum structures of alloy nanoclusters”, Phys. Chem. Chem.

Phys., vol. 10, no. 5, pp. 640-649, 2008.

T. Pawluk, Y. Hirata and L. Wang, “Studies of iridium

nanoparticles using density functional theory calculations”,

J. Phys. Chem. B, vol. 109, no. 44, pp. 20817-20823, 2005.

S. Nunez and R.L. Johnston, “Structures and chemical ordering of

small Cu−Ag clusters”, J. Phys. Chem. C, vol. 114, no. 31,

pp. 13255-13266, 2010.

H. Hakkinen, “Atomic and electronic structure of gold clusters:

understanding flakes, cages and superatoms from simple

concepts”, Chem. Soc. Rev., vol. 37, no. 9, pp. 1847-1859, 2008.

R. Fournier, “Theoretical study of the structure of silver clusters”,

J. Chem. Phys., vol. 115, no. 5, pp. 2165-2177, 2001.

Z.H. Li, A.W. Jasper and D.G. Truhlar, “Structures, rugged

energetic landscapes, and nano thermodynamics of Al n (2≤ n≤ 65)

particles”, J. Am. Chem. Soc., vol. 129, no. 48, pp. 14899-14910,

S. Mukhopadhyay, S. Gowtham, R. Pandey and A. Costales,

“Theoretical study of small clusters of indium oxide: InO”, J. Mol.

Struc: THEOCHEM, vol. 948, no. 1, pp. 31-35, 2010.

A Walsh, S.M. Woodley, “Evolutionary structure prediction and

electronic properties of indium oxide nanoclusters”, Phys. Chem.

Chem. Phys., vol. 12, no. 30, pp. 8446-8453, 2010.

M.A.Taglientea, L. Tapfer, M.V. Antisari, G. Mattei, P. Mazzoldi,

“Synthesis and stability of indium nanoclusters formed in silica by

ion implantation”, J. Non-Cryst Solids, vol. 346, no. 10, pp. 663-

, 2004.

F.F Shi, M. Bulkowski and K.C. Hsieh, “Synthesis of indium

nanoclusters and formation of thin film contacts on plastic

substrates for organic and flexible electronics applications”,

Nanotechnology, vol. 18, no. 26, pp. 265301- 265302, 2007.

O. Stenzel, A. Stendal, M. Roder, C. Borczyskowski, “Tuning of

the plasmon absorption frequency of silver and indium

nanoclusters via thin amorphous silicon films”, Pure Appl. Opt.,

vol. 6, no. 5, pp. 577-588, 1997.

X.J. Liang, J.L. Li, X. Liu, J.Z. Wang, H. Liu, Q.K. Xue, J.F. Jia,

“Spontaneous assembly of ordered nanoclusters and nanowires”,

Surf. Interface Anal., vol. 36, no. 2, pp. 100-103, 2004.

P.S. Raman, K.G. Nair, R. Kesavamoorthy, B.K. Panigrahi,

S. Dhara and V. Ravichandran, “Formation and growth of

embedded indium nanoclusters by In2+ implantation in silica”,

Appl. Phys. A, vol. 87, no. 4, pp. 709-713, 2007.

N.H. Heo, J.S. Park, Y.J. Kim, W.T. Lim, S.W. Jung and K. Seff,

“Spatially ordered quantum dot array of indium nanoclusters in

fully indium exchanged zeolite X”, J. Phys. Chem. B, vol.107,

no. 5, pp. 1120-1128, 2003.

Y. Zhang, G. Li and L. Zhang, “Synthesis of indium hollow

spheres and nano-tubes by a simple template free solvothermal

process”, Inorg. Chem. Commun., vol. 7, no. 3, pp. 344-346, 2004.

S. Kar, S. Santra and S. Chaudhuri, “Direct synthesis of indium

nano-tubes from indium metal source”, Cryst. Growth Des., vol. 8,

no. 1, pp. 344-346, 2008.

S. Roy and M. Springborg, “Structural and electronic properties of

indium phosphide nano-tubes”, J. Phys. Chem. C, vol. 113, no. 1,

pp. 81-86, 2009.

Z. Qian, S. Hou, J. Zhang, R. Li, Z. Shen, X. Zhao and Z. Xue,

“Stability and electronic structure of single walled In nano-tubes”,

Physica E, vol. 30, no. 1-2, pp. 81-85, 2005.

P. Jena, “Materials for Hydrogen Storage: Past, Present and

Future”, J. Phys. Chem. Lett. vol. 2, pp. 206-211, 2011.

G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid

metals”, Phys. Rev. B, vol. 47, no. 1, pp. 558-561, 1993.

J.P. Perdew and Y. Wang, “Accurate and simple analytic

representation of the electron gas correlation energy”, Phys. Rev.

B, vol. 45, no. 23, pp. 13244-13249, 1992.

P. E. Blochl, “Projector augmented wave method”, Phys. Rev. B,

vol. 50, no. 24, pp. 17953-17979, 1994.

G. Kresse and D. Joubert, “From ultra soft pseudo potentials to the

projector augmented wave method”, Phys. Rev. B, vol. 59, no. 3,

pp. 1758-1775, 1999.

H.J. Monkhorst and J.D. Pack, “Special points for Brillouin zone

integrations”, Phys. Rev. B, vol. 13, no. 12, pp. 5188-5192, 1976.

M. Methfessel and A.T. Paxton, “High precision sampling for

Brillouin zone integration in metals”, Phys. Rev. B, vol. 40, no. 6,

pp. 3616-3621, 1989.

P. Pulay, “Convergence acceleration of iterative sequences: The

case of scf iteration”, Chem. Phys. Lett., vol. 73, no. 2, pp. 393-

, 1980.

J. D. Head, “Computation of vibrational frequencies for adsorbates

on surfaces”, Int. J. Quantum Chem., vol. 65, no. 5, pp. 827-838,

T. Björkman, A. Gulans, A. V. Krasheninnikov and R M

Nieminen, “Are we van der Waals ready?”, J. Phys. Condens.

Matter, vol. 24, pp. 424218-424240, 2012.

R.F.W. Bader, “Atoms in Molecules: A Quantum Theory”, Oxford

University Press, Oxford, 1990.


  • There are currently no refbacks.