Volume 22, Issue 3

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September 2011

Computational Studies of Small Clusters

Issue Editors:

Richard D. Adams,
Jun Li

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18 articles in this issue

Foreword
Richard D. Adams
Foreword 04 August 2011 Pages: 319 - 319
Rational Design of Small 3D Gold Clusters
Alina P. Sergeeva
Alexander I. Boldyrev
Original Paper 22 May 2011 Pages: 321 - 329
A Density Functional Investigation on C₂Aun⁺ (n = 1, 3, 5) and C₂Aun (n = 2, 4, 6): from Gold Terminals, Gold Bridges, to Gold Triangles
Da-Zhi Li
Si-Dian Li
Review Paper 19 May 2011 Pages: 331 - 341
Exohedral Silicon Fullerenes: Si₆₀Pn₆₀ and Si₈₀Pn₆₀ (Pn = P, As, Sb and Bi)
Yong Pei
Xiao Cheng Zeng
Original Paper 24 June 2011 Pages: 343 - 354
Jahn–Teller Distortion Versus Spin–Orbit Splitting: Symmetry of Small Heavy-Metal Atom Clusters
Alexander Baldes
Rebekka Gulde
Florian Weigend
Original Paper 04 May 2011 Pages: 355 - 363
Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters
Qiaohong Li
Kechen Wu
Yongqin Wei
Original Paper 21 June 2011 Pages: 365 - 380
Crystal Structure, Photophysical Properties, and Theoretical Investigation of Extremely Distorted Pentacapped Trigonal-Prismatic Undecasilver Clusters
C. W. Liu
Hao-Wei Chang
Samia Kahlal
Original Paper 04 June 2011 Pages: 381 - 396
Electronic Properties and Chemical Bonding of O-Rich Clusters MM′O₇ ⁻ (M, M′ = V, Nb, Ta)
Xu-Min Zhao
Wen-Jie Chen
Xin Huang
Original Paper 12 May 2011 Pages: 397 - 404
Influence of Surfactants and Charges on CdSe Quantum Dots
Ping Yang
Sergei Tretiak
Sergei Ivanov
Original Paper 22 July 2011 Pages: 405 - 431
DFT Studies of Palladium Model Catalysts: Structure and Size Effects
Ilya V. Yudanov
Alexander Genest
Notker Rösch
Original Paper 30 June 2011 Pages: 433 - 448
Computer Simulation of Binary Platinum–Cobalt Nanoclusters Interaction with Oxygen
V. Pokhmurskii
S. Korniy
V. Kopylets
Original Paper 21 June 2011 Pages: 449 - 458
Fe_n Clusters (n = 2–7) Interaction with Furan Ring: DFT Studies over Iron Surface Suitability for Furan Adsorption
E. Montiel
J. Cruz
T. Pandiyan
Original Paper 13 July 2011 Pages: 459 - 471
Theoretical Study of Hydrogen Adsorption on Ruthenium Clusters
Gui-Xian Ge
Hong-Xia Yan
You-Hua Luo
Original Paper Open access 22 June 2011 Pages: 473 - 489
Density-Functional Theory of Vibrations in Ni_1−xV_x Clusters
Ahmad Nazrul Rosli
Noriza Ahmad Zabidi
Keshav N. Shrivastava
Original Paper 25 May 2011 Pages: 491 - 499
Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide
Jiazuo Zhang
Guangyan Zhao
Dongyu Hou
Original Paper 18 September 2011 Pages: 501 - 511
π-Aromatic B₁₆H₆: A Neutral Boron Hydride Analogue of Naphthalene
Qiang Chen
Si-Dian Li
Original Paper 12 July 2011 Pages: 513 - 523
Hydrogenation of B ₁₂ ^0/− : A Planar-to-Icosahedral Structural Transition in B₁₂H _n ^0/− (n = 1–6) Boron Hydride Clusters
Hui Bai
Si-Dian Li
Original Paper 17 August 2011 Pages: 525 - 535
Atomic Velocity Distributions and Diffusing Behaviors in a Nano-Alloy Cluster
Chieh-Li Chen
Cha’o-Kuang Chen
Shing-Cheng Chang
Original Paper 24 August 2011 Pages: 537 - 554

Volume 22, Issue 3

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