Browsing Department of Physics by Subject "Binding energy (BE)"

Now showing items 1-8 of 8

Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling

Bandyopadhyay, Debashis (Springer, 2012)

The present study reports the geometry, electronic structure and properties of neutral and anionic transition metal (TM = Ti, Zr and Hf)) doped germanium clusters containing 1 to 20 germanium atoms within the framework of ...
The assessed phase diagram of Ti-C system in Fig. 1 is taken from [1998Oka]. Other recent assessments of this system were done by [1995Alb], [1996Jon1], and [1996Sei]. The system consists of two terminal solids aTi and bTi and bTi and a refractory monocarbide TiC. The phase Ti2C does not appear in the equilibriam phase diagram, as there appears to be a tendency of carbon ordering at the stoichiometry. Other phases present are liquid and graphite (C). Two eutectic and one peritectoid reaction appear in this system at 1646, 2776, and 920 °C, respectively

Bandyopadhyay, Debashis (Springer, 2009-06)

Ab initio electronic-structure calculations are performed using density functional theory (DFT) with polarized basis set (LanL2DZ and 6-311G++) within the spin polarized generalized gradient approximation for lithium ...
Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Nin (n = 1-6) clusters

Bandyopadhyay, Debashis (Springer, 2011-05)

The present study reports the effect of oxygen addition on small size Nin (n = 1-6) clusters in different spin states within the framework of linear combination of atomic orbital (LCAO) density functional theory (DFT) under ...
Effect of Transition Metal Doping on Hydrogenated Germanium Nanocages: A Density Functional Investigation

Bandyopadhyay, Debashis (American Scientific Publishers, 2010-01)

In this report we present an ab initio electronic-structure calculations of hydrogenated germanium cages GenHnTM (TM = Cu and Zn, n = 12 to 24) using density functional theory with polarized basis set (SDD) nanoclusters. ...
The electronic structures and properties of transition metal-doped silicon nanoclusters: A density functional investigation

Bandyopadhyay, Debashis (Elsevier, 2008-11)

We report an ab initio all electron molecular-orbital electronic-structure calculation by using density functional theory (DFT) and with polarized basis set (LanL2DZ) within the spin polarized generalized gradient approximation ...
Insights into the electronic structure and stability of TiMgn (n = 1–12) clusters: Validation of electron counting rule

Bandyopadhyay, Debashis (Elsevier, 2022-08)

The present study reports the investigation of the electronic structure and stability of TiMgn (n = 1–12) nanoclusters in the framework of the linear combination of atomic orbital density functional theory (DFT) together ...
Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation

Bandyopadhyay, Debashis (Elsevier, 2021-07)

Present study reports the investigation of the electronic structure, stability and electron localization function (ELF) of endohedrally doped AgPbn clusters under frame work of density functional theory. From the variation ...
The study of the electronic structures and properties of pure and transition metal-doped silicon nanoclusters: a density functional theory approach

Bandyopadhyay, Debashis (Taylor & Francis, 2009-03)

This report presents the study of ab initio electronic structure and properties of pure and transition metal (TM = Ti, Zr and Hf)-doped silicon clusters, TM@Si(n), by using density functional theory with a polarised basis ...

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