کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5453512 1513885 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of l-cysteine adsorption on vacancy graphene and Ag-doped graphene
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First-principles study of l-cysteine adsorption on vacancy graphene and Ag-doped graphene
چکیده انگلیسی


- Influences of the vacancy type and the Ag dopant on l-cysteine adsorption are investigated.
- The dangling C atom is warped for stable chemisorption in vacancy graphenes.
- Two-step energy barrier leads to different adsorption types and adsorption energies.
- Room temperature application potential is explored.

The understanding of interactions between graphene and biomolecules is of fundamental relevance to the area of nanobiotechnology. Herein, taking l-cys as the probe molecule, its adsorptions on single-vacancy graphene (SV), double-vacancy graphene (DV), Ag doped single-vacancy graphene (AgSV) and Ag doped double-vacancy graphene (AgDV) were investigated using first-principles calculations. SV and AgSV exhibit exothermical chemisorptions while AgDV exhibits endothermical chemisorptions towards l-cys, regardless of the end type. DV shows exothermical chemisorption towards S-end l-cys and endothermical physisorption towards O-end and N-end l-cys. Two-step energy barrier related to initial symmetry broken and structural reorganization leads to differences in adsorption types and adsorption energies. Site-specific immobilization was also revealed. Calculations at 298.15 K and 1 atm reveal that l-cys adsorptions on SV, AgSV, the S-end, O-end adsorptions on DV are thermodynamically favourable. The results could provide guidance for further choice of graphene in bionanotechnological applications.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 127, 1 February 2017, Pages 222-229
نویسندگان
, , ,