Molecular coordinates for instantaneous normal mode calculations. I. Coordinate dependence

1999 ◽  
Vol 110 (21) ◽  
pp. 10410-10422 ◽  
Author(s):  
Robert L. Murry ◽  
John T. Fourkas ◽  
Wu-Xiong Li ◽  
Tom Keyes
Keyword(s):  
Normal Mode ◽  
Coordinate Dependence ◽  
Instantaneous Normal Mode ◽  
Normal Mode Calculations

Molecular coordinates for instantaneous normal mode calculations. II. Application to CS2 and other triatomics

1999 ◽  
Vol 110 (21) ◽  
pp. 10423-10432 ◽  
Author(s):  
Robert L. Murry ◽  
John T. Fourkas ◽  
Wu-Xiong Li ◽  
Tom Keyes
Keyword(s):  
Normal Mode ◽  
Instantaneous Normal Mode ◽  
Normal Mode Calculations

scholarly journals VIBRATIONAL MODES IN SMALL Agn, Aun CLUSTERS: A FIRST PRINCIPLE CALCULATION

2009 ◽  
Vol 23 (31) ◽  
pp. 5819-5834 ◽  
Author(s):  
OLCAY ÜZENGI AKTÜRK ◽  
OĞUZ GÜLSEREN ◽  
MEHMET TOMAK
Keyword(s):  
Normal Mode ◽  
Density Functional ◽  
Local Density ◽  
Scanning Tunneling ◽  
Generalized Gradient ◽  
Functional Formalism ◽  
First Principle Calculation ◽  
Pseudopotential Calculations ◽  
Normal Mode Calculations ◽  
Small Clusters

Although the stable structures and other physical properties of small Ag n and Au n, were investigated in the literature, phonon calculations are not done yet. In this work, we present plane-wave pseudopotential calculations based on density-functional formalism. The effect of using the generalized gradient approximation (GGA) and local density approximation (LDA) to determine the geometric and electronic structure and normal mode calculations of Ag n and Au n, is studied up to eight atoms. Pure Au n and Ag n clusters favor planar configurations. We calculated binding energy per atom. We have also calculated the normal mode calculations and also scanning tunneling microscope (STM) images for small clusters for the first time.

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