<p>Shiv Nadar University is a comprehensive, multidisciplinary, research-focused, and student-centric University offering a full range of academic programs at the undergraduate, postgraduate and doctoral level. With state-of-the-art infrastructure, the University comprises of academic wings, sophisticated labs, international standard sports facilities, amphitheaters, auditorium, conference rooms and smart classrooms. The University&rsquo;s goal is to become internationally recognized for the quality of its research and creative endeavors and their applicability to improving quality of life, generating new insights and expanding the boundaries of human knowledge creativity. Committed to excellence in teaching, research and service, the University aims to serve the higher education needs of India and the world beyond.</p>

Shiv Nadar University

Center for Informatics

A support vector machine with knowledge incorporation is applied to detect the faults in Tennessee Eastman Process, a benchmark problem in chemical engineering. The knowledge incorporated algorithm takes advantage of the information on horizontal translation invariance in tangent direction of the instances in dataset. This essentially changes the representation of the input data while training the algorithm. These local translations do not alter the class membership of the instances in the dataset. The results on binary as well as multiple fault detection justify the use of knowledge incorporation. © 2005 Elsevier Ltd. All rights reserved.

World University root node

Computers and Chemical Engineering

Knowledge incorporated support vector machines to detect faults in Tennessee Eastman Process

Ab initio calculations on Rhn(n=8-64) clusters surprisingly show simple cubic structures to be most favorable up to n∼27. These are stabilized by eight center bonding and lie significantly lower in energy than the icosahedral isomers found in previous studies. With increasing size cuboctahedral, decahedral and icosahedral isomers become preferred, showing a reversal of the growth behavior compared with the well-known icosahedral→decahedral→ cuboctahedral transitions. The low-coordination cubic structures have lower magnetic moments than the dense packed icosahedral isomers and which agree closely with experiments. Our results resolve a long standing discrepancy between theory and experiments and provide a new direction in the understanding of the properties of transition metal clusters. {\textcopyright} 2005 The American Physical Society.

Physical Review B - Condensed Matter and Materials Physics

Cubic magic clusters of rhodium stabilized with eight-center bonding: Magnetism and growth

Mater Trans

微小ルテニウムクラスタの原子構造及び磁気的挙動

Nano Gakkai Taikai Koen Yokoshu

Nanowires of Silicon

Magic Nanoclusters of Magnesium Oxide

Using ab initio total energy calculations we design a very thin semiconducting nanotube of germanium with a direct band gap by encapsulation of Mo or W. This finding is an outcome of studies of assemblies of Ge 18Nb 2 clusters into nanotubes. The infinite Nb-doped nanotube is metallic. However, the electronic structure has a significant gap above the Fermi level. When Nb is replaced by a Z+1 element such as Mo or W, it leads to the formation of a semiconducting nanotube. The atomic structure of these nanotubes is based on a novel alternate prism and antiprism stacking of hexagonal rings of germanium. Such an arrangement is optimal for Ge 18M 2 (M=Nb, Mo and W) clusters that serve as the building blocks of nanotubes. These results demonstrate that by just changing the M atom in the growth process, we can form metallic, semiconducting and n or p types of nanotubes, opening new possibilities for nanoscale devices. {\textcopyright}2005 The American Physical Society.

Design of a very thin direct-band-gap semiconductor nanotube of germanium with metal encapsulation

We report from ab initio calculations that thorium encapsulation can be used to stabilize highly symmetric cages of germanium with 16 and 20 atoms. The lowest energy structures of these clusters are different from the recently found silicon fullerenes and are similar to clusters found in bulk metallic alloys. The binding energies of these clusters are higher compared with the values for the elemental germanium clusters of comparable sizes and this suggests a strong possibility of their experimental realization in large quantities. Also, Th@Ge16 has a large highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gap of 1.72 eV that makes it interesting for optoelectronic applications. {\textcopyright} 2005 American Chemical Society.

Journal of Physical Chemistry B

Thorium encapsulated caged clusters of germanium: Th@Gen, n = 16, 18 and 20

We report the results of a density functional study of the encapsulation of halide anions into the dodecahedral cage of the perhydrogenated silicon fullerene Si20H20. The HOMO-LUMO energy gap of the endohedral complexes X-@Si20H20 (X = F, Cl, Br, I) is only ∼0.5 eV larger than that computed for the empty fullerene. The amount of charge that is being transferred from the encapsulated anion to the fullerene increases from F- (∼10%) to I- (>70%). Only the encapsulation of Br- does not alter the cage thus indicating that this spherical anion might be employed in the anion-templated synthesis of the elusive Si20H20 cluster. {\textcopyright} 2005 Elsevier B.V. All rights reserved.

Chemical Physics Letters

Encapsulation of halide anions in perhydrogenated silicon fullerene: X -@Si20H20 (X = F, Cl, Br, I)

Physical Review Letters

Erratum: Origin of spontaneous electric dipoles in homonuclear niobium clusters (Physical Review Letters (2004) 93 (246105))

Ab initio calculations of the atomic and electronic structures of Cu N and NaN (N = 2 - 22) clusters show similar growth behaviors. These can be characterized into 3 regimes: planar, layered and 3D structures. Atomic structures lead to anomalies in the even-odd alternation behavior of the second order energy difference for N = 16 and 17 in both Cu N and NaN. The effects of sp-d hybridization on the atomic and electronic structures of CuN clusters are discussed. {\textcopyright} World Scientific Publishing Company.