Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

Chioma M. Chima, Hitler Louis, Destiny Charlie, Ann Imojara, Innocent Benjamin, Emmanuel E. Uzowuru, Adedapo S. Adeyinka

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


This study delves into the fascinating realm of molybdenum-doped graphene (Mo@GP) complexes, featuring captivating adsorption sites for oxygen (O) and chlorine (Cl), adorned with the mesmerizing presence of silver (Ag), gold (Au), and copper (Cu). These alluring metal-doped compounds have been proposed as potential biosensor materials, with a particular focus on their prowess in the adsorption of carmustine (cmt). Employing the formidable density functional theory (DFT) at the B3LYP-GD3BJ/def2-SVP computational approach. Enveloped by the intrigue of two distinct adsorption sites—O and Cl—we stumbled upon a remarkable revelation. Among the contenders, Cl_cmt@Ag_Mo@GP emerged triumphant with the lowest energy gap at the Cl site of carmustine adsorption, an astonishingly meager value of 0.082 eV. Following closely behind, Cl_cmt@Au_Mo@GP boasted a respectable energy gap of 0.852 eV. However, Cl_cmt@Cu_Mo@GP and Cl_cmt@Mo@GP took the stage with their grandiose energy gaps, exhibiting values of 1.128 eV and 1.843 eV, respectively. Substantially, the captivating saga unfolds, presenting the distribution of adsorption energies as follows: Cl_cmt@Mo@GP > O_cmt@Mo@GP > Cl_cmt@Au_Mo@GP > Cl_cmt@Cu_Mo@GP > O_cmt@Cu_Mo@GP > Cl_cmt@Ag_Mo@GP. In a captivating interplay of energies, the system Ag_Mo@GP unveils its preferences: the O site reigns supreme with an Eads of -0.59 eV, while the Cl site humbly follows with an Eads of -0.03. Meanwhile, within the realm of the Au_Mo@GP system, the Chlorine site claims dominance, boasting an Eads of -1.30eV, while the Oxygen site asserts its presence with an Eads of -0.21 eV. As for the Cu_Mo@GP system, the Chlorine site emerges as the epitome of favorability, commanding an Eads of -0.83 eV, while the Oxygen site modestly exhibits an Eads of -0.29 eV. Through meticulous exploration, the results unequivocally demonstrate the remarkable qualities of the investigated complexes, positioning them as promising nanomaterials for the realm of drug delivery.

Original languageEnglish
Article number107669
JournalMaterials Science in Semiconductor Processing
Publication statusPublished - Oct 2023


  • Adsorption
  • and DFT
  • Carmustine
  • Molybdenum doped graphene (Mo@GP)
  • Sensor

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug'. Together they form a unique fingerprint.

Cite this