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Center for Informatics

The structural, electronic and magnetic properties of Pdn (n = 6, 13) clusters supported on (110) surface of TiO2 rutile have been studied using ab initio ultrasoft pseudopotential calculations within generalized gradient approximation. The magnetic moments and atomic structures of these clusters have only small changes when soft landed on the oxide surface. The magnetic moments of Pd13 cluster on TiO2 (110) surface is reduced to 6 $\mu$B as compared to 8 $\mu$B for free cluster. Our calculations also show that the adsorption energy differences between various orientations of Pd13 cluster on the surface of the slab are small. Therefore, nearly spherical clusters such as Pd13 can roll and have high mobility. The calculated adsorption energies of Pd 6 and Pd13 on the (110) surface of TiO2 slab are approximately 2.2 and 2.4 eV, respectively. {\textcopyright} World Scientific Publishing Company.

World University root node

International Journal of Modern Physics B

Ab initio study of magnetism in palladium clusters supported on (110) surface of tio2 rutile

Ultramicroscopy 105 (1-4)

Dynamics and nano-clustering of alkali metals (Na, K) on the Si (1 1 1)-(7× 7) surface

Recent research results on microchannel reactors are reviewed with particular reference to their applications and use as a cost effective tool during process development tasks. The high surface to volume ratio, efficient heat and mass transfer characteristics, vastly improved fluid mixing etc., allow precision control of reaction with improved conversions, selectivities and yields of desired products. The reaction times are shorter as compared to the conventional reactors with less degradation and side products. Scalability and optimization are also significantly easier. The article reviews variety of applications to catalysis, polymers, advanced materials, biosystems, organic reaction etc., with emphasis on the related engineering science issues. Microchannel, microfluidic, reactor chip, microlithography, nanotecnology.

Fulltext

International Journal of Chemical Reactor Engineering

Microchannel reactors: Applications and use in process development

We propose a novel hybrid Hölder-SVM detection algorithm for arrhythmia classification. The Hölder exponents are computed efficiently using the wavelet transform modulus maxima (WTMM) method. The hybrid system performance is evaluated using the benchmark MIT-BIH arrhythmia database. The implemented model classifies 160 of Normal sinus rhythm, 25 of Ventricular bigeminy, 155 of Atrial fibrillation and 146 of Nodal (A-V junctional) rhythm with 96.94% accuracy. The distinct scaling properties of different types of heart rhythms may be of clinical importance. © Springer-Verlag Berlin Heidelberg 2005.

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Arrhythmia classification using local hölder exponents and support vector machine

The ability of silica to form different phases can be used to stabilize its nanostructures. Here we explore the stability of thin nanotubes of SiOx (x=1 and 2) using ab initio calculations with the generalized gradient approximation for the exchange-correlation energy. We find that the pentagonal nanotubes are energetically most stable. The pentagonal SiO nanotube is a semiconductor with the largest calculated band gap of 0.90 eV, which is close to the value for bulk Si. The SiO2 nanotubes are, however, insulating similar to bulk silica and could be promising as the thinnest insulating layers for nanodevices. Our results demonstrate that we can get the most important circuit elements for nanoelectronics, namely semiconducting, as well as insulating nanotubes based on silicon in the subnanometer regime. {\textcopyright} 2005 The American Physical Society.

Physical Review B - Condensed Matter and Materials Physics

Structure of the thinnest most stable semiconducting and insulating nanotubes of SiOx (x=1,2)

The atomic structures and energetics of neutral and singly positively charged Sn n+ (n=2-20) clusters have been calculated using a plane wave pseudopotential method under the framework of the generalized gradient approximation of the density functional theory as well as by using the hybrid exchange-correlation functional viz., BLYP, B3LYP and B3PW91 under the LCAO-MO approach. From the results a systematic analysis has been carried out to obtain the physico-chemical properties such as atomization energies, ionization potentials and fragmentation behavior of the neutral and cation clusters. A comparison with the available experimental data shows that the results obtained from the B3PW91 functional provide an overall good agreement for all the properties calculated here. Our calculations show that the dominant channel for the fragmentation of Sn n+, n ≤ 11, clusters is the evaporation of an atom such that the charge remains on the rest of the cluster, while for larger clusters, fission into two subclusters becomes more favorable. Raman and infrared vibrational spectra have been calculated for a few selected clusters. These confirm the structural stabilities of the clusters and can provide a way to identify the atomic structures from experiments. {\textcopyright}2005 The American Physical Society.

Atomic and electronic structures of neutral and cation Sn n (n=2-20) clusters: A comparative theoretical study with different exchange-correlation functionals

Using ab initio density functional calculations, we show that pentagonal and hexagonal nanotubes of Ge can be stabilized in the antiprism structure by doping with Mn atoms. In both cases the infinite nanotubes are metallic and ferromagnetic. Hexagonal nanotubes have the highest average magnetic moments of 3.06 $\mu$B per Mn atom found so far in metal doped nanotubes of semiconductors, while the pentagonal nanotubes show a transition from a ferromagnetic to a ferrimagnetic state upon compression with an abrupt change in the magnetic moments, leading to the possibility of these nanotubes to act as a nano-piezomagnet.

Ferromagnetism and piezomagnetic behavior in Mn-doped germanium nanotubes

Trans. Mater. Res. Soc. Jpn

Dielectric Function of (CdSe) 13 Clusters

Bulletin of the American Physical Society

Origin of electric dipole moments in free niobium clusters

Ten atom clusters of X = Si, Ge, Sn and Pb are known to be magic, suggesting that addition of an atom to such clusters is generally unfavorable. However, here we report using an ab initio ultrasoft pseudopotential method that these clusters can be further stabilized by doping of a Ni or Pt atom, leading to some of the smallest metal encapsulated clusters of these elements. For Si and Ge, doping of Ni is optimal while for Sn and Pb, Pt is the best. Our results agree with the recent observations of strong abundances and magic nature of X10Co- clusters of these elements. These findings could lead to the development of novel cluster-based nanomaterials for optoelectronic and other nanoscale applications.