2004
DOI: 10.1103/physrevb.69.195411
|View full text |Cite
|
Sign up to set email alerts
|

First-principles study of the effect of charge on the stability of a diamond nanocluster surface

Abstract: Effects of net charge on the stability of the diamond nanocluster are investigated using the first-principles pseudopotential method with the local density approximation. We find that the charged nanocluster favors the diamond phase over the reconstruction into a fullerene-like structure. Occupying the dangling bond orbitals in the outermost surface, the excess charge can stabilize the bare diamond surface and destabilize the C-H bond on the hydrogenated surface. In combination with recent experimental results… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2
1

Citation Types

0
7
0

Year Published

2008
2008
2021
2021

Publication Types

Select...
8
2

Relationship

4
6

Authors

Journals

citations
Cited by 14 publications
(7 citation statements)
references
References 39 publications
0
7
0
Order By: Relevance
“…They also confirmed that anionic charging saturates dangling bonds of carbon atoms at the surface, resulting in the disappearance of reconstructed and graphitized layers at the surface. Park et al [ 43 ] reported that negative charges stabilize the structure of nanodiamonds because the excess electrons saturate and stabilize the dangling bonds at the surface of diamond nanoparticles. If so, diamond nanoparticles generated at 1900 °C at 3% CH 4 –97% H 2 , which are relatively deficient in excess charges than those generated at 2100 °C, would mostly have the structure of i-carbon.…”
Section: Resultsmentioning
confidence: 99%
“…They also confirmed that anionic charging saturates dangling bonds of carbon atoms at the surface, resulting in the disappearance of reconstructed and graphitized layers at the surface. Park et al [ 43 ] reported that negative charges stabilize the structure of nanodiamonds because the excess electrons saturate and stabilize the dangling bonds at the surface of diamond nanoparticles. If so, diamond nanoparticles generated at 1900 °C at 3% CH 4 –97% H 2 , which are relatively deficient in excess charges than those generated at 2100 °C, would mostly have the structure of i-carbon.…”
Section: Resultsmentioning
confidence: 99%
“…These results suggest that the electric charge stabilizes diamond over graphite. Based on a density functional calculation, Park et al [132] studied the effect of charge on the stability of a diamond nanocluster surface and showed that a negative charge stabilized diamond over graphite and a positive charge stabilized the hydrogenated surface.…”
Section: Role Of Gas Activation In the Low-pressure Synthesis Of Diamondmentioning
confidence: 99%
“…Relatively abundant electrons at 1% CH 4 -99% H 2 would tend to stabilize the sp 3 bond of nanodiamond, which would result in cubic diamond or n-diamond. On the other hand, a relative deficiency in electrons at 3% CH 4 -97% H 2 would likely induce the sp 2 bond of i-carbon [ 29 , 30 ].…”
Section: Resultsmentioning
confidence: 99%