دانشگاه آزاد اسلامی واحد علوم و تحقیقات

 آمار

تعداد نشریات50
تعداد شماره‌ها2,079
تعداد مقالات19,525
تعداد مشاهده مقاله22,890,516
تعداد دریافت فایل اصل مقاله21,126,145
Gallouze, Malika, Drir, Mahrez, Kellou, Abdelhafid. (1401). Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction.. , (), -. doi: 10.57647/J.JTAP.2023.1702.20
Malika Gallouze; Mahrez Drir; Abdelhafid Kellou. "Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction.". , , , 1401, -. doi: 10.57647/J.JTAP.2023.1702.20
Gallouze, Malika, Drir, Mahrez, Kellou, Abdelhafid. (1401). 'Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction.', , (), pp. -. doi: 10.57647/J.JTAP.2023.1702.20
Gallouze, Malika, Drir, Mahrez, Kellou, Abdelhafid. Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction.. , 1401; (): -. doi: 10.57647/J.JTAP.2023.1702.20

Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction.

Journal of Theoretical and Applied Physics
مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 13 بهمن 1401  XML اصل مقاله (1.81 M)
نوع مقاله: Review Paper
شناسه دیجیتال (DOI): 10.57647/J.JTAP.2023.1702.20
نویسندگان
Malika Gallouze email orcid 1؛ Mahrez Drir2؛ Abdelhafid Kellou2
1Department of theoretical Physics, Physics Faculty, University of Science and Technology Houari Boumedienne
2Department of Theoretical Physics, Physics Faculty, University of Science and Technologie Houari Boumediene
چکیده
We have performed density functional theory calculations to study the adsorption of Li, B, N, and O clusters on graphene to clarify the interaction of these atoms with a graphene sheet. The stable structure, the adsorption energy, and the density of states (DOS) of atom-graphene systems are calculated. The obtained results of the structural, adsorption and interaction energies show that light atoms on graphene show physisorption/chemisorption mechanisms with and without clusteringoccurrence. More interestingly, the formation of diatomic molecules is noticed. For example, Li atoms prefer to be physisorbed where as B atoms prefer the clustering configuration on the graphene sheet. For N and O atoms, the results show that the formation of molecules on a graphene sheet is preferred. The densities of states calculations have been performed to study the electronic properties of the studied systems. The results show that electronic structures are affected by the increasing concentration and the nature of adsorbed light atoms.
کلیدواژه‌ها
Adsorption؛ Cluster؛ Physical properties؛ Van de Waals؛ DFT
آمار
تعداد مشاهده مقاله: 23
تعداد دریافت فایل اصل مقاله: 34


سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب