negative d-band center
Posted: Sun Mar 17, 2019 7:05 am
Dear all,
I am calculating the d-band center using the ''dosanalyze.pl' script.
For instance, I know that the surface atoms 2, 3, 8 are involved in the bonding of my adsorbate. Thus, I am interested in calculating the d-band center for these thee atoms.
Therefore,
dosanalyze.pl 2 3 8
No energy range specified, integration will cover the whole range.
When no band is selected, will analyze d band
Total States: 522.33112951
Average Energy (band center): -1.34832093505096
Standard Deviation: 1.88582610701162
I am getting a negative d-band center of -1.348. What does a negative d-band-center signify physically?
Thank you for your insights.
Best regards,
mmg016
I am calculating the d-band center using the ''dosanalyze.pl' script.
For instance, I know that the surface atoms 2, 3, 8 are involved in the bonding of my adsorbate. Thus, I am interested in calculating the d-band center for these thee atoms.
Therefore,
dosanalyze.pl 2 3 8
No energy range specified, integration will cover the whole range.
When no band is selected, will analyze d band
Total States: 522.33112951
Average Energy (band center): -1.34832093505096
Standard Deviation: 1.88582610701162
I am getting a negative d-band center of -1.348. What does a negative d-band-center signify physically?
Thank you for your insights.
Best regards,
mmg016