Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg12O12 nanocage: A computational approach
Abstract According to density functional theory, we investigate the effects of BF3, BF4, BCl3, AlF3, AlCl3, AlBr3, BeF3, GaF3, GaCl3, GaBr3, NO3, BS2, BSO, BO2, F2, PF5, PCl5, and ASF5 molecules on the geometric, electronic, linear, and nonlinear optical properties of an Mg12O12 nanocage. The thermodynamic stability and feasibility of the adsorption process are investigated by analyzing the free energy. It is shown that the adsorptions of almost all molecules on the Mg12O12 surface are exothermic. The calculations of the polarizability of these nanoclusters show that among the studied molecules, BeF3 has the largest influence on the polarizability value (α≈315 a.u., the unit a.u. is short for atomic unit). The static first hyperpolarizability (β0) value is increased in the presence of these superhalogens. This increase is greatest for BeF3 and BF4 of which the highest value of the first hyperpolarizability (β0≈5775 a.u.) is related to a BeF3_c(e@Mg12O12) nanocluster. The adsorption position is a key to estimating the value of increasing the first hyperpolarizability.
Asghar Mohammadi Hesari, Hamid Reza Shamlouei Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg12O12 nanocage: A computational approach 2018 Chin. Phys. B 27 084210
[1]
Sagadevan S and Varatharajan R 2013 Materials Physics and Mechanics 18 11
[2]
Wang Y, Xie X and Goodson T 2005 Nano Lett. 5 2379
[3]
Ji L L, Zhu B Q, Zhan T Y, Dai Y P, Zhu J, Ma W X and Lin Z Q 2011 Acta Phys. Sin. 60 094210 (in Chinese)
[4]
Reshak A H, Stys D, Auluck S and Kityk I V 2010 J. Phys. Chem. B 114 18151
[5]
Solomon R V, Veerapandian P, Vedha S A and Venuvanalingam P 2012 J. Phys. Chem. A 116 4667
[6]
Luo J, Haller M, Ma H, Liu S, Kim T D, Tian Y, Chen B, Jang S H, Dalton L R and Jen A K Y 2004 J. Phys. Chem. B 108 8523
[7]
Chen W, Li Z R, Wu D, Li Y, Sun C C and Gu F L 2005 J. Am. Chem. Soc. 127 10977
[8]
Wang W Y, Ma N N, Wang C H, Zhang M Y, Sun S L and Qiu Y Q 2014 J. Mol. Graph Model. 48 28
[9]
Qi H W, Sun Y X, Wang Z P, Zhang X Z, Yu F P, Sun X, Xu X G and Zhao X 2017 Chin. Phys. B 26 084201
[10]
Han W, Zhou L D, Xiang Y, Tian Y, Wang F, Li F Q, Wang L Q, Feng B, Zhao J P, Zheng K X, Zhu Q H, Wei X F, Zheng W G and Gong M L 2016 Chin. Phys. Lett. 33 027803
[11]
Ye T, Wei H, Hua Bao C, Fu Quan L, Bin F, Jun Pu Z, Kui Xing Z, Qi Hua Z and Wan G Z 2015 Chin. Phys. Lett. 32 027801
[12]
Zhang J J, Wang H F and Hou J H 2018 Chin. Phys. B 27 034207
[13]
Dong Z Z and Wei L S 2012 Acta Phys. Sin. 61 064214 (in Chinese)
[14]
Muhammad S, Janjua M R S A and Su Z 2009 J. Phys. Chem. C 113 12551
[15]
Mohammadi Hesari A, Shamlouei H R and Raoof Toosi A 2016 J. Mol. Model. 22 189
[16]
Shamlouei H R, Nouri A, Mohammadi A and Dadkhah Tehrani A 2016 Physica E 77 48
[17]
Omidi M, Shamlouei H R and Noormohammadbeigi M 2017 J. Mol. Model. 23 82
[18]
Noormohammadbeigi M and Shamlouei H R 2018 J. Inorg. Organomet. Polym. Mater. 28 110
[19]
Raoof Toosi A, Shamloue H Ri and Mohammadi Hesari A 2016 Chin. Phys. B 25 094220
[20]
Becke A D 1988 Phys. Rev. A 38 3098
[21]
Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
[22]
Frisch M J, et al., Gaussian 09, revision A.1, Gaussian, Inc., 2009 Wallingford, CT
[23]
Yanai T, Tew D P and Handy N C 2004 Chem. Phys. Lett. 393 51
[24]
Buckingham A D 1967 Adv. Chem. Phys. 12 107
[25]
McLean A D and Yoshimine M 1967 J. Chem. Phys. 47 1927
[26]
Thanthiriwatte K S and Silva K M N D 2002 J. Mol. Struc. Thecochem. 617 169
[27]
Wang J J, Zhou Z J, Bai Y, Liu Z B, Li Y, Wu D, Chen W, Li Z R and Sun C C 2012 J. Mater. Chem. 22 24610
[28]
Shakerzdeh E, Tahmasebi E and Shamlouei H R 2015 SynthMet 204 17
Dynamic polarizabilities of the clock states of Al+ Yuan-Fei Wei(魏远飞), Zhi-Ming Tang(唐志明), Cheng-Bin Li(李承斌), Yang Yang(杨洋), Ya-Ming Zou(邹亚明), Kai-Feng Cui(崔凯枫), and Xue-Ren Huang(黄学人). Chin. Phys. B, 2022, 31(8): 083102.
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
