ENERGETICS OF ARSENIC TERMINATED GaAs(001) SURFACES

2000 ◽  
Vol 11 (06) ◽  
pp. 1225-1237 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
HATICE KÖKTEN
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Surface Energies ◽  
Atomic Interactions ◽  
Surface Models ◽  
Three Body ◽  
Body Potential

We have investigated systematically the energetics of arsenic terminated GaAs(001) surfaces. Available surface models proposed in the literature have been considered, and relaxation and surface energies of each model have been calculated using an empirical many-body potential energy function comprising two and three-body atomic interactions.

EMPIRICAL MANY-BODY POTENTIAL ENERGY FUNCTION CALCULATION FOR LITHIUM CLUSTERS IN BCC AND FCC SURFACE SYMMETRIES, AND CHEMISORPTION ENERGY OF ATOMIC OXYGEN ON LITHIUM BCC CLUSTERS

1995 ◽  
Vol 10 (02) ◽  
pp. 125-131 ◽  
Author(s):  
NURI KOLSUZ ◽  
MEHMET ÇIVI ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Atomic Interactions ◽  
Function Calculation ◽  
Three Body ◽  
Body Potential ◽  
Lithium Clusters ◽  
Chemisorption Energy

We have investigated the structure and energetics of lithium clusters containing 3 to 10 atoms in different bcc and fcc surface symmetries, and the interaction of an oxygen atom with lithium clusters in the bcc(100) and bcc(110) surface symmetries. Calculations have been performed by using an empirical many-body potential energy function, which comprises two- and three-body atomic interactions.

GOLD DEPOSITION ON GaAs(001) SURFACES: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (06) ◽  
pp. 759-769 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
LYNDA AMIROUCHE ◽  
LEILA ROUAIGUIA
Keyword(s):  
Molecular Dynamics ◽  
Gold Atom ◽  
Potential Energy Function ◽  
Gold Deposition ◽  
Many Body ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Different Characteristics

We have simulated the gold deposition on arsenic and gallium terminated GaAs(001) surfaces at low and room temperatures. It has been found that gallium terminated surface is relatively less stable in comparison to the arsenic terminated surface. On the other hand, a single gold adatom on the surface has different characteristics than full coverage gold atoms on the surface; a single gold atom diffuses into the surface at room temperature. Simulations have been performed by considering classical molecular-dynamics technique using an empirical many-body potential energy function comprising two- and three-body atomic interactions.

STRUCTURAL PROPERTIES OF CARBON NANORODS: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (03) ◽  
pp. 367-373 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Potential Energy ◽  
Computer Simulations ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Dynamics Simulations ◽  
Body Potential

The formation of carbon nanorods from various types of carbon nanotubes has been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanorod formed from carbon nanotubes with different chirality is not stable even at low temperature.

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