With Tag: General Chemistry

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Excited Electronic States and Nonadiabatic Effects in Contemporary Chemical Dynamics

Susanta Mahapatra
Acc. Chem. Res. | 2009 | 10.1021/ar800186s

The question of how to describe the crossing of molecular electronic states is one of the most challenging issues in contemporary chemical dynamics. In recent years, the fundamental concept of conical intersections (CIs) of electronic potential energy...


Notes on the quantization of FRW model in the presence of a cosmological constant and radiation

Brazilian Journal of Physics | 2005 | 10.1590/S0103-97332005000700024



Applied Climate-Change Analysis: The Climate Wizard Tool

PLOS ONE | 2009 | 10.1371/journal.pone.0008320



The Curious Case of the Hydrated Proton

Chris Knight, Gregory A. Voth
Acc. Chem. Res. | 2011 | 10.1021/ar200140h

Understanding the hydrated proton is a critically important problem that continues to engage the research efforts of chemists, physicists, and biologists because of its involvement in a wide array of phenomena. Only recently have several unique properties of...


Reduced Metallic Properties of Ligand-Stabilized Small Metal Clusters

Uwe Hartmann, Günter Schmid, Huijing Zhang
Nano Letters | 2003 | 10.1021/nl0258980

Low-temperature ultrahigh-vacuum scanning tunneling microscopy was employed to analyze the electronic behavior of Au 55 clusters stabilized by [P(C 6 H 5 ) 3 ] 12 Cl 6 ligands. At 7 K, the actual arrangement of the C 6 H 5 rings of the ligand molecules...


How Evaporating Carbon Nanotubes Retain Their Perfection?

Kun Jiao, Yu Lin, Boris I. Yakobson, Feng Ding
Nano Lett. | 2007 | 10.1021/nl0627543

We present a mechanism of high-temperature sublimation of carbon nanotubes that does not destroy their ordered makeup even upon significant loss of mass. The atoms depart to the gas phase from the pentagon−heptagon dislocation cores, while the bond...


Anomalous Hydration Shell Order of Na+ and K+ inside Carbon Nanotubes

Jian Zhou, Qing Shao, Linghong Lu, Yudan Zhu, Shaoyi Jiang, Xiaohua Lu
Nano Lett. | 2009 | 10.1021/nl803044k

We performed molecular dynamics simulations of the hydration of Na + and K + in infinitely long single-walled armchair carbon nanotubes (CNTs) at 298 K. Simulation results indicate that the preferential orientation of water molecules in coordination shells...


Observation of Breathing-like Modes in an Individual Multiwalled Carbon Nanotube

Carola Meyer, Matthias Müller, Christian Spudat, Karin Goss, Janina Maultzsch, Claus M. Schneider, Lothar Houben, Christian Thomsen
Nano Lett. | 2010 | 10.1021/nl102305a

We study collective vibrational breathing modes in the Raman spectrum of a multiwalled carbon nanotube. In correlation with high-resolution transmission electron microscopy, we find that these modes have energies differing by more than 23% from the radial...


Carbon Nanotube−Metal Cluster Composites:  A New Road to Chemical Sensors?

Q. Zhao, J. Bernholc, M. Buongiorno Nardelli, W. Lu
Nano Lett. | 2005 | 10.1021/nl050167w

Novel carbon nanotube−metal cluster structures are proposed as prototype systems for molecular recognition at the nanoscale. Ab initio calculations show that already the bare nanotube cluster system displays some specificity because the adsorption of...


Gate Effect of Vacancy-type Defect of Fullerene Cages on Metal-Atom Migrations in Metallofullerenes

Takashi Yumura, Yuta Sato, Sumio Iijima, Kazutomo Suenaga, Koki Urita
Nano Lett. | 2006 | 10.1021/nl060354+

Metal-atom migration outside from a defective fullerene cage of a metallofullerene Gd@C 82 (Ca@C 82 ), where the Gd 3+ (Ca 2+ ) ion is incorporated inside the C 2 v −C 82 cage, is discussed in detail at the B3LYP DFT level of theory. The metal-atom...


Local Electronic Structure around a Single Kondo Impurity

Emily A. Carter, Patrick Huang
Nano Lett. | 2006 | 10.1021/nl0602847

The local electronic structure due to the adsorption of Co on Cu(111) is studied using an embedded cluster model, in which the crystal background is taken into account via an effective density functional theory (DFT)-based potential. This approach goes beyond...


Self-Adjusted Sustaining Oscillation of Confined Water Chain in Carbon Nanotubes

Rong Shen, Guangchao Zuo, Wanlin Guo
Nano Lett. | 2011 | 10.1021/nl2027537

We show by molecular dynamics and first principle calculations that a water chain confined in carbon nanotubes can self-adjust into regular oscillation with remarkably lower entropy from random thermal motion with higher entropy at room temperature. The...


Stiffness, Strength, and Ductility of Nanoscale Thin Films and Membranes: A Combined Wrinkling–Cracking Methodology

Christopher M. Stafford, Kathryn L. Beers, Jung-Hyun Lee, Jun Young Chung
Nano Lett. | 2011 | 10.1021/nl201764b

We establish and validate a measurement method based on wrinkling–cracking phenomena that allows unambiguous measurements of three fundamental mechanical properties in nanoscale thin film geometries, including elastic modulus, strength, and fracture strain....


Anomalously Immobilized Water:  A New Water Phase Induced by Confinement in Nanotubes

Sony Joseph, Eric Jakobsson, N. R. Aluru, R. Jay Mashl
Nano Letters | 2003 | 10.1021/nl0340226

Confinement can induce unusual behavior in the properties of matter. Using molecular dynamics simulations, we show here that water confined to carbon nanotubes of a critical size under ambient conditions (1 bar, 300 K) can undergo a transition into a state...


Simple Model for the Hybridization of Surface Plasmon Resonances in Metallic Nanoparticles

T. J. Davis, K. C. Vernon, D. E. Gómez
Nano Lett. | 2010 | 10.1021/nl101335z

An “electrostatic” eigenmode method based on the coupling of evanescent electric fields is presented for modeling the hybridization of localized surface plasmon resonances in metallic nanoparticles of arbitrary shape. The method yields simple analytical...


Storage of Molecular Hydrogen in B−N Cage:  Energetics and Thermal Stability

Qiang Sun, Puru Jena, Qian Wang
Nano Lett. | 2005 | 10.1021/nl050385p

Using first principles theory based on density functional formulation we have studied the energetics and thermal stability of storing hydrogen in B−N-based nanostructures. We show that hydrogen molecule enters through the hexagonal face of the B 36 N 36 ...


Experimental Evidence of a Mechanical Coupling between Layers in an Individual Double-Walled Carbon Nanotube

A. A. Zahab, R. Arenal, D. Levshov, M. Paillet, Yu. I. Yuzyuk, T. X. Than, R. Parret, T. Michel, V. Jourdain, V. N. Popov, J.-L. Sauvajol
Nano Lett. | 2011 | 10.1021/nl2026234

We perform transmission electron microscopy, electron diffraction, and Raman scattering experiments on an individual suspended double-walled carbon nanotube (DWCNT). The first two techniques allow the unambiguous determination of the DWCNT structure:...


Spin of Semiconductor Quantum Dots under Hydrostatic Pressure

Yun Tang, Min Ouyang, Viktor V. Struzhkin, Russell J. Hemley, Alexander F. Goncharov
Nano Lett. | 2009 | 10.1021/nl9037399

Spin coherence dynamics of semiconductor quantum dots under hydrostatic pressure has been investigated by combining the ultrafast optical orientation method with the diamond-anvil cell technique. Spin confined within quantum dots is observed to be robust up...


B2C Graphene, Nanotubes, and Nanoribbons

Yong Pei, Xiaojun Wu, Xiao Cheng Zeng
Nano Lett. | 2009 | 10.1021/nl803758s

We report a first-principles prediction of a new two-dimensional inorganic material, namely, the B 2 C graphene in which the boron and carbon atoms are packed into a mosaic of hexagons and rhombuses. In the B 2 C graphene, each carbon atom is bonded with four...


Breaking of Nanotube Symmetry by Substrate Polarization

Slava V. Rotkin, Alexey G. Petrov
Nano Letters | 2003 | 10.1021/nl034094x

Substrate and nanotube polarization are shown to qualitatively change a nanotube bandstructure. The effect is studied in a linear approximation in an external potential which causes the changes. A work function difference between the nanotube and gold surface...

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