STRUCTURES AND PROPERTIES OF VB5−/0 CLUSTERS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS

0 Người đánh giá. Xếp hạng trung bình 0

Tác giả: Thi Phuoc An Ngo, Hoang Lin Nguyen, Minh Thao Nguyen, Thi Hong Hanh Nguyen, Quoc Tri Tran, Thanh Tuan Tran, Van Tan Tran

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí Khoa học Đại học Đồng Tháp: Khoa học Tự nhiên, 2020

Mô tả vật lý: tr.59-67

Bộ sưu tập: Metadata

ID: 299299

Thêm vào giỏ Liên kết toàn văn

Density functional theory with the BPW91 functional and def2-TZVP basis sets was used to investigate the geometric structures of VB5−/0 clusters. By using the bee colony algorithm, 300 initial structures are created for the studied cluster. The geometry optimizations at the BPW91/def2-SVP level result in 18 low-lying isomers in quartet states for the anionic cluster. The results at the BPW91/def2-TZVP level show relative energies and vibrational frequencies for different spin states of 7 isomers of the anionic clusters and 6 isomers of the neutral cluster. It is found that the most stable isomers are A-VB5−/0 with non-planar pentagonal structure. The adiabatic detachment energy of the anionic cluster and the ionization energy of the neutral cluster are 1.93 and 7.36 eV. Author Information Tran Van Tan1, Ngo Thi Phuoc An2, Tran Thanh Tuan3, Nguyen Thi Hong Hanh1, Nguyen Minh Thao1, Tran Quoc Tri1, and Nguyen Hoang Lin4* 1Dong Thap University 2To Ong Vang Primary School, Dong Thap province 3Tan Hiep High School, Kien Giang province 4Mai Thanh The High School, Soc Trang province *Corresponding author: nguyenhoanglin.c3mtt@soctrang.edu.vn Article history Received: 14/08/2020
Received in revised form: 14/09/2020
Accepted: 30/09/2020Lý thuyết phiếm hàm mật độ với phiếm hàm BPW91 và bộ hàm cơ sở def2-TZVP được sử dụng để nghiên cứu cấu trúc hình học của cluster VB5−/0. Bằng cách sử dụng thuật toán đàn ong nhân tạo, 300 cấu trúc ban đầu được tạo ra cho cluster được nghiên cứu. Quá trình tối ưu hóa hình học bằng phiếm hàm BPW91 và bộ hàm cơ sở def2-SVP cho thấy cluster anion có 18 đồng phân năng lượng thấp ở trạng thái quartet. Phiếm hàm BPW91 và bộ hàm cơ sở def2-TZVP cũng tính được năng lượng tương đối và tần số dao động điều hòa ứng với trạng thái spin khác nhau của 7 đồng phân của cluster anion và 6 đồng phân của cluster trung hòa. Kết quả tính toán cho thấy rằng đồng phân bền nhất là A-VB5−/0 với cấu trúc ngũ giác không phẳng. Năng lượng tách của cluster anion và năng lượng ion hóa của cluster trung hòa là 1,93 và 7,36 eV. Thông tin tác giả Trần Văn Tân1, Ngô Thị Phước An2, Trần Thanh Tuấn3, Nguyễn Thị Hồng Hạnh1, Nguyễn Minh Thảo1, Trần Quốc Trị1 và Nguyễn Hoàng Lin4* 1Trường Đại học Đồng Tháp 2Trường Tiểu học Tổ Ong Vàng, tỉnh Đồng Tháp 3Trường Trung học phổ thông Tân Hiệp, tỉnh Kiên Giang 4Trường Trung học phổ thông Mai Thanh Thế, tỉnh Sóc Trăng *Tác giả liên hệ: nguyenhoanglin.c3mtt@soctrang.edu.vn Lịch sử bài viết Ngày nhận: 14/08/2020
Ngày nhận chỉnh sửa: 14/09/2020
Ngày duyệt đăng: 30/09/2020

1. Đọc trực tuyến

1. Đọc trực tuyến

Tạo bộ sưu tập với mã QR