ps4_solution - -61.20165854 AE/a.u-0.21276697...

Info iconThis preview shows page 1. Sign up to view the full content.

View Full Document Right Arrow Icon
10.675 Assignment #4 due 10/21/04 In this problem set, you will use Car-Parrinello Molecular Dynamics (CPMD) to calculate the adsorption energy of oxygen atom on the Si(100) surface and compare it to the experimental data that you can find. Solution: This is really a trivial problem set. It has the objective of getting you familiar with CPMD calculations and familiar with using the NCSA supercomputer. The results are summarized in the following table. System Energy (a.u.) Atomic O -14.64507328 Si (100) -46.34381829 O-Si(100)
Background image of page 1
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: -61.20165854 AE /a.u.-0.21276697 AE /kcal/mol-133.5 From the results, we can see that the adsorption energy of oxygen atom on the Si(100) surface is about 133.5 kcal/mol, while the experimental value is about 165 kcal/mol [Surface Science 268 (1992) 238-264]. The difference between experiment and simulation could be caused by the following reasons: a. ignoring surface relaxation b. approximate functional c. small planewave cutoff d. finite temperate and pressure effects e. experimental uncertainty...
View Full Document

{[ snackBarMessage ]}

Ask a homework question - tutors are online