期刊
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
卷 518, 期 -, 页码 1-12出版社
ELSEVIER
DOI: 10.1016/j.physa.2018.11.050
关键词
Nonextensive Tsallis statistics; Small number of elements; Hydrogen molecule; Ab initio calculations
We have determined the entropy, the total energy, and the specific heat of the systems consisting of M >= 3 hydrogen molecules. The calculations were conducted in the framework of the nonextensive Tsallis statistics. The relation between M and the entropic index q is given by q = 1 + 1/M, which results from the fact that the temperature of the nanosystems fluctuates around the temperature of the reservoir (Wilk and Wlodarczyk, 2000). The electron energy states of the hydrogen molecule have been determined with the help of the Hubbard Hamiltonian, which models all two-body interactions. The Hubbard Hamiltonian integrals have been calculated by using the variational method, whereas the Wannier function has been associated with is Slater-type orbitals. We have included the contributions to the energy of the hydrogen molecule coming from the oscillatory (either harmonic or anharmonic), rotational and translational degrees of freedom. In addition, we have investigated the impact of the external force (F) or the magnetic field (h) on the thermodynamic parameters of the systems. In each case the noticeable deviation from the results of the classical statistical physics can be observed for the systems consisting of M < M-c similar to 10(3) molecules. (C) 2018 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据