Structure and surface properties of nanodiamonds: A first-principles multiscale approach

Aditi Datta*, Yao Fu, Mesut Kirca, Albert To

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Citation (Scopus)

Abstract

The goal of this work is to gain fundamental understanding of the surface structure of functionalized detonation nanodiamonds (NDs) using quantum mechanics (QM) based multiscale modeling and simulation. The study entails a multiscale approach to bridge the length scale between the real sizes of ND being fabricated (∼4 nm) and the size allowed by employing first-principles based modeling (< 1 nm). At first, the structure of NDs of technologically relevant size (∼4 nm) was optimized using classical mechanics based molecular mechanics simulations. QM based density functional theory (DFT) was then employed to simulate the structure and analyze the properties of relevant parts of the optimized cluster. This work is extended to NDs functionalized with carboxylic acid (-COOH) and carbonyl oxygen (=O), which help to guide further experiments on functionalization of NDs and their use as carriers of drug molecules to the desired site.

Original languageEnglish
Title of host publicationProceedings of the ASME 1st Global Congress on NanoEngineering for Medicine and Biology 2010, NEMB2010
PublisherASME
Pages233-235
Number of pages3
ISBN (Print)9780791843925
DOIs
Publication statusPublished - 2010
Externally publishedYes
Event1st Global Congress on NanoEngineering for Medicine and Biology: Advancing Health Care through NanoEngineering and Computing, NEMB 2010 - Houston, TX, United States
Duration: 7 Feb 201010 Feb 2010

Publication series

NameProceedings of the ASME 1st Global Congress on NanoEngineering for Medicine and Biology 2010, NEMB2010

Conference

Conference1st Global Congress on NanoEngineering for Medicine and Biology: Advancing Health Care through NanoEngineering and Computing, NEMB 2010
Country/TerritoryUnited States
CityHouston, TX
Period7/02/1010/02/10

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