Nguyễn Thanh Sĩ * , Nguyễn Khánh Ngọc Phạm Vũ Nhật

* Tác giả liên hệ (nguyenthanhsi@tdtu.edu.vn)

Abstract

Structures and electronic properties of gold cluster AuN (N = 2-20) are investigated by density functional theory (DFT) using LC-BLYP functional in conjunction with the consistent-correlation pseudo potential cc-pVDZ-PP basis set. The structural evolution and some basic thermodynamic parameters including the binding energy per atom, the second-order difference of energy, and the one-step fragmentation energy are determined and examined in details. Their electronic properties and stability trend are elucidated in terms of the PSM model. The optical spectra of Au6 cluster are also investigated by means of TD-DFT calculations.
Keywords: Au cluster, density functional theory (DFT), optical spectra, PSM model, time-dependent density functional theory (TDFT)

Tóm tắt

Cấu trúc và tính chất điện tử của cluster vàng AuN (N = 2-20) được nghiên cứu bằng lý thuyết phiếm hàm mật độ (DFT) sử dụng phiếm hàm LC-BLYP kết hợp với bộ cơ sở tương quan – phù hợp giả thế cc-pVDZ-PP. Sự phát triển cấu trúc và một số tham số nhiệt động cơ bản bao gồm năng lượng nguyên tử hóa, chênh lệch năng lượng bậc hai và năng lượng phân mảnh một bước được khảo sát một cách chi tiết. Các tính chất điện tử và xu hướng ổn định của các cluster được làm sáng tỏ bằng mô hình PSM. Phổ hấp thụ electron của cluster Au6 cũng được mô phỏng bằng phương pháp TD-DFT.
Từ khóa: Cluster vàng AuN, DFT phụ thuộc thời gian, mô hình PSM, lý thuyết phiếm hàm mật độ (DFT), phổ quang học

Article Details

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