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Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.

Publisher: American Scientific Publishers

Volume 6, Number 2, February 2009
Structural, Electronic and Optical Properties of Nanostructures
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A Special Issue

A Special Issue on: Structural, Electronic and Optical Properties of Nanostructures
pp. 233-238(6)
Authors: Xie, John R.H.; Zhao, Jijun; Yin, Wei-Guo; Wang, Hao

Reviews

Structures, Stabilities, Electronic and Optical Properties of Fullerenes (C50-C68) and Derivatives
pp. 239-256(18)
Authors: Tian, Wei Quan; Chen, De-Li; Cui, Yan-Hong; Feng, Ji-Kang

Recent Progress in the Computational Study of Silicon and Germanium Clusters with Transition Metal Impurities
pp. 257-269(13)
Authors: Han, Ju-Guang; Hagelberg, Frank

Molecular Mechanics Interaction Models for Optical Electronic Properties
pp. 270-291(22)
Authors: Jensen, Lasse; Åstrand, Per-Olof; Mikkelsen, Kurt V.

Metal-Cage Bonding, Molecular Structures and Vibrational Spectra of Endohedral Fullerenes: Bridging Experiment and Theory
pp. 292-317(26)
Author: Popov, A.A.

Structure of Medium-Sized Au Clusters by First-Principles
pp. 318-326(9)
Authors: Tian, Dongxu; Zhao, Jijun

How Different Are BN Nanotubes from Carbon Nanotubes?
pp. 327-334(8)
Authors: Zhou, Zhen; Li, Yafei

Grand Canonical Monte Carlo Method for Gas Adsorption and Separation
pp. 335-348(14)
Authors: Tylianakis, E.; Froudakis, G.E.

Research Articles

Interaction of Impurity Atom with C60 Fullerene Cage: A Density Functional Theory (DFT) Analysis
pp. 349-353(5)
Authors: Nigam, Sandeep; Majumder, Chiranjib

Investigation of Electronic Energy Levels in InAs Quantum Dot with Shape of Lens by Using B-Spline Technique
pp. 354-358(5)
Authors: Liu, Wei; Meng, X.Q.; Qiao, H.X.; Xie, Rui-Hua

Theoretical Optical Absorption and Photoelectron Spectra of Small Endohedral Gold Clusters
pp. 359-363(5)
Authors: Killblane, Chad; Gao, Yi; Zeng, X.C.

Structural and Electronic Properties of Amorphous Semiconductors Hg0.5Cd0.5Te: A First-Principles Study
pp. 364-368(5)
Authors: Wang, Liang; Chen, Xiao-Shuang; Zhou, Xiao-Hao; Lu, Wei; Zhao, Ji-Jun

Binding Energies and Electronic Properties of Hydrogen Adsorptions on 4-Å Carbon Nanotubes
pp. 369-373(5)
Authors: Miao, L.; Liu, H.J.; Wen, Y.W.; Zhou, X.; Hu, C.Z.; Shi, J.

Structural and Electronic Properties of PbnSn Clusters (n = 1-9)
pp. 374-378(5)
Authors: Xu, Shenglan; Xing, Huaizhong; Ding, Zongling; Huang, Yan; Chen, Xiaoshuang; Shi, Yu

Structural, Electronic and Spectroscopic Properties of C50 (D3) Derivatives: C50X12 (X = H, F, Cl, Br)
pp. 379-389(11)
Authors: Jiang, Chen-Wei; Xie, Rui-Hua; Li, Fu-Li; Zhong, Wei-Ping

The Self-Consistent and Environment-Dependent Hamiltonian and Its Application to Carbon Nanoparticles
pp. 390-396(7)
Authors: Tian, Wei Quan; Yu, Ming; Leahy, Chris; Jayanthi, Chakram S.; Wu, Shi-Yu

Optimization of Optical and Electronic Properties of Carbon Fullerenes: Symmetry-Reduced C60 and Dumbbell-Like Novel Structures
pp. 397-402(6)
Author: Manaa, M. Riad

Electronic Properties of Thin Film Periodic Nanostructures
pp. 403-417(15)
Authors: Sjostrom, Travis; Mattis, Daniel C.; Yin, Wei-Guo; Ku, Wei

Electric Polarizability and Hyperpolarizability of the Copper Tetramer (Cu4) from Ab Initio and Density Functional Theory Calculations
pp. 418-427(10)
Authors: Maroulis, George; Haskopoulos, Anastasios

Theoretical Study of the Encapsulation of Li2Al4 Inside the Zigzag Single-Walled Carbon Nanotubes (SWNTs)
pp. 428-433(6)
Authors: Zhao, Jing-xiang; Ding, Yi-hong

Relativistic Density Functional Theory Study on the 139La Chemical Shifts and Electronic Spectra of La2 @ C72
pp. 434-438(5)
Authors: Jin, Peng; Mi, Weihong; Hao, Ce; Li, Shenmin; Gao, Zhanxian

The Adsorption, Vibration and Diffusion of Hydrogen Atoms on Platinum Low-Index Surfaces
pp. 439-448(10)
Authors: Yu, Yanjie; Yang, Jin; Hao, Ce; Zhao, Xuefei; Wang, Zexin

Which Is the Lowest-Energy Structure of Al13 Clusters: Assessment of Different Exchange-Correlation Functionals in Density Functional Theory
pp. 449-453(5)
Authors: Wang, Lu; Zhao, Jijun

Density Functional Theory Calculations of Water Fullerenes: (H2O)n Clusters with n = 20-40
pp. 454-458(5)
Authors: Liu, Jingjing; Wang, Lu; Zhao, Jijun

The Computational Vibrational and Ultraviolet Spectra Study of Endohedral Dimetallofullerene La2 @ C80
pp. 459-463(5)
Authors: Zhang, Junfeng; Ge, Mei; Miao, Xiangyang; Li, Shenmin; Hao, Ce; Jia, Xiangfu

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