caa a22 4500 606182217 CHVBK 20210128100814.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-015-0853-2 doi (NATIONALLICENCE)springer-10.1007/s10876-015-0853-2 A Study of Adsorption Behavior of Single Water Molecule on the Surface of Polyhedral Oligomeric Silsesquioxanes [Elektronische Daten] [Li Wang, Rui-Xia Song, Min-Si Xin, Yan Meng, Wei Feng, Zhi-Gang Wang, Ming-Xing Jin, Yong-Jian Tang] The adsorption of a water molecule on the surface of polyhedral oligomeric silsesquioxanes (POSS, (HSiO3/2) n , n=4, 6, 8, 10 and 12) with cage structures was studied using the density functional tight-binding method with the inclusion of an empirical dispersion term in total energy. The results revealed that water molecule is favor to adsorb on the ring surfaces which are formed by Si-O-Si bonds of various cage structures. With the increase of the ring size in the same cage, both the adsorption energy and charge transfer increase, while the hydrogen bond length decreases. For all the cage structures, the presence of a single water molecule causes only negligible charge transfer (no more than 0.01e) from the cages to the water molecule, indicating that the adsorption of a single water molecule has no significant effects on the electronic properties of POSS. Comparing to the large energy gaps (about 8.27-8.63eV) between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the water adsorption can only cause slight reductions (within 0.15eV) in the energy gap. Hence, the energy gap of the systems are primarily determined by the characteristics of POSS, instead of the energy transfer. Springer Science+Business Media New York, 2015 Aerogel nationallicence Polyhedral oligomeric silsesquioxanes nationallicence Surface adsorption nationallicence Density functional tight-binding theory nationallicence Wang Li Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Song Rui-Xia Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Xin Min-Si Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Meng Yan Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Feng Wei Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Wang Zhi-Gang Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Jin Ming-Xing Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut Tang Yong-Jian Research Center of Laser Fusion, China Academy of Engineering Physics, 621900, Mianyang, China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 541-550 1040-7278 26:2<541 2015 26 10876 https://doi.org/10.1007/s10876-015-0853-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-015-0853-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Li Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Song Rui-Xia Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Xin Min-Si Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Meng Yan Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Feng Wei Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Wang Zhi-Gang Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Jin Ming-Xing Institute of Atomic and Molecular Physics, Jilin University, 130012, Changchun, China aut NATIONALLICENCE 700 1- Tang Yong-Jian Research Center of Laser Fusion, China Academy of Engineering Physics, 621900, Mianyang, China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 541-550 1040-7278 26:2<541 2015 26 10876