Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

Albert Poater*, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

66 Citations (SciVal)

Abstract

Innovative biomedical techniques operational at the nanoscale level are being developed in therapeutics, including advanced drug delivery systems and targeted nanotherapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of a family of packed carbon nanoneedles (CNNs) formed by units of 4, 6, and 8 carbons, by using quantum chemistry computational modeling methods. At the limit of infinite-length, these CNNs might act as semiconductors, especially when the number of terminal units is increased. CNNs are also potentially able to stabilize ions around their structure. Therefore, due to the apolar characteristics of CNNs and their ability to carry ionic species, they would be suitable to act as drug carriers through nonpolar biologic media.

Original languageEnglish (US)
Pages (from-to)275-284
Number of pages10
JournalJournal of Computational Chemistry
Volume30
Issue number2
DOIs
StatePublished - Jan 30 2009

Keywords

  • Carbon nanoneedle
  • Chemical hardness
  • Computational modeling
  • Electrophilicity
  • Nanomedicine
  • Structure-property relationships

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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